REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kbj_1_B DATA FIRST_RESID 100 DATA SEQUENCE GETKEDIARK EQLKSLLPPL DNIINLYDFE YLASQTLTKQ AWAYYSSGAN DATA SEQUENCE DEVTHRENHN AYHRIFFKPK ILVDVRKVDI STDMLGSHVD VPFYVSATAL DATA SEQUENCE CKLGNPLEGE KDVARGCGQG VTKVPQMIST LASCSPEEII EAAPSDKQIQ DATA SEQUENCE WYQLYVNSDR KITDDLVKNV EKLGVKALFV TVDAPSLGQR EKDMKLKFXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXAS RALSKFIDPS LTWKDIEELK KKTKLPIVIK DATA SEQUENCE GVQRTEDVIK AAEIGVSGVV LSNHGGRQLD FSRAPIEVLA ETMPILEQRN DATA SEQUENCE LKDKLEVFVD GGVRRGTDVL KALCLGAKGV GLGRPFLYAN SCYGRNGVEK DATA SEQUENCE AIEILRDEIE MSMRLLGVTS IAELKPDLLD LSTLKARTVG VPNDVLYNEV DATA SEQUENCE YEGPTLTEFE DA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 100 G C 0.000 174.899 174.900 -0.001 0.000 0.946 100 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 101 E N 2.032 122.228 120.200 -0.007 0.000 2.105 101 E HA 0.517 4.867 4.350 -0.000 0.000 0.285 101 E C 0.913 177.508 176.600 -0.008 0.000 1.055 101 E CA 0.150 56.545 56.400 -0.009 0.000 0.843 101 E CB 0.585 30.276 29.700 -0.014 0.000 1.067 101 E HN 0.655 nan 8.360 nan 0.000 0.398 102 T N 1.474 116.023 114.554 -0.007 0.000 2.732 102 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 102 T C 1.096 175.790 174.700 -0.010 0.000 0.993 102 T CA -0.271 61.825 62.100 -0.006 0.000 0.966 102 T CB 0.822 69.688 68.868 -0.004 0.000 1.047 102 T HN 0.474 nan 8.240 nan 0.000 0.527 103 K N 0.191 120.586 120.400 -0.009 0.000 2.062 103 K HA -0.071 4.248 4.320 -0.000 0.000 0.205 103 K C 2.325 178.917 176.600 -0.013 0.000 1.051 103 K CA 1.509 57.790 56.287 -0.010 0.000 0.941 103 K CB -0.141 32.354 32.500 -0.008 0.000 0.719 103 K HN 0.648 nan 8.250 nan 0.000 0.440 104 E N 1.122 121.315 120.200 -0.012 0.000 2.110 104 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 104 E C 1.567 178.155 176.600 -0.021 0.000 0.988 104 E CA 1.220 57.611 56.400 -0.015 0.000 0.804 104 E CB -0.174 29.518 29.700 -0.012 0.000 0.745 104 E HN 0.196 nan 8.360 nan 0.000 0.458 105 D N 0.394 120.782 120.400 -0.021 0.000 2.078 105 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 105 D C 2.005 178.285 176.300 -0.032 0.000 0.990 105 D CA 0.929 54.912 54.000 -0.028 0.000 0.827 105 D CB -0.285 40.502 40.800 -0.023 0.000 0.975 105 D HN 0.148 nan 8.370 nan 0.000 0.451 106 I N 1.081 121.635 120.570 -0.026 0.000 2.163 106 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 106 I C 2.462 178.562 176.117 -0.028 0.000 1.085 106 I CA 1.198 62.482 61.300 -0.027 0.000 1.347 106 I CB -0.259 37.728 38.000 -0.021 0.000 1.044 106 I HN -0.064 nan 8.210 nan 0.000 0.408 107 A N 0.662 123.468 122.820 -0.024 0.000 1.908 107 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 107 A C 2.460 180.027 177.584 -0.028 0.000 1.181 107 A CA 1.942 53.966 52.037 -0.023 0.000 0.627 107 A CB -0.673 18.316 19.000 -0.018 0.000 0.818 107 A HN 0.370 nan 8.150 nan 0.000 0.445 108 R N -0.120 120.360 120.500 -0.033 0.000 2.062 108 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 108 R C 2.132 178.400 176.300 -0.052 0.000 1.136 108 R CA 1.825 57.901 56.100 -0.040 0.000 0.948 108 R CB -0.266 30.007 30.300 -0.044 0.000 0.845 108 R HN 0.520 nan 8.270 nan 0.000 0.430 109 K N 0.092 120.457 120.400 -0.059 0.000 2.097 109 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 109 K C 2.030 178.592 176.600 -0.062 0.000 1.049 109 K CA 1.309 57.553 56.287 -0.073 0.000 0.933 109 K CB -0.021 32.434 32.500 -0.075 0.000 0.717 109 K HN 0.204 nan 8.250 nan 0.000 0.442 110 E N 1.177 121.349 120.200 -0.047 0.000 2.110 110 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 110 E C 2.047 178.624 176.600 -0.038 0.000 0.988 110 E CA 1.275 57.652 56.400 -0.040 0.000 0.804 110 E CB -0.027 29.655 29.700 -0.029 0.000 0.745 110 E HN 0.433 nan 8.360 nan 0.000 0.458 111 Q N 0.042 119.820 119.800 -0.036 0.000 2.123 111 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 111 Q C 2.492 178.471 176.000 -0.036 0.000 0.966 111 Q CA 0.637 56.422 55.803 -0.031 0.000 0.845 111 Q CB -0.027 28.695 28.738 -0.026 0.000 0.907 111 Q HN 0.261 nan 8.270 nan 0.000 0.439 112 L N 0.697 121.890 121.223 -0.051 0.000 2.093 112 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 112 L C 2.201 179.031 176.870 -0.067 0.000 1.085 112 L CA 1.169 55.972 54.840 -0.061 0.000 0.755 112 L CB -0.245 41.760 42.059 -0.091 0.000 0.904 112 L HN 0.126 nan 8.230 nan 0.000 0.435 113 K N -0.160 120.196 120.400 -0.074 0.000 2.209 113 K HA -0.120 4.199 4.320 -0.000 0.000 0.204 113 K C 2.084 178.647 176.600 -0.063 0.000 1.048 113 K CA 1.578 57.814 56.287 -0.085 0.000 0.940 113 K CB -0.097 32.355 32.500 -0.079 0.000 0.729 113 K HN 0.381 nan 8.250 nan 0.000 0.451 114 S N 0.072 115.748 115.700 -0.039 0.000 2.528 114 S HA 0.051 4.520 4.470 -0.000 0.000 0.219 114 S C 1.263 175.858 174.600 -0.008 0.000 0.985 114 S CA 0.270 58.458 58.200 -0.021 0.000 0.914 114 S CB 0.174 63.366 63.200 -0.014 0.000 0.776 114 S HN 0.039 nan 8.310 nan 0.000 0.526 115 L N 1.282 122.498 121.223 -0.012 0.000 2.667 115 L HA 0.468 4.808 4.340 -0.000 0.000 0.232 115 L C 0.169 177.050 176.870 0.019 0.000 1.138 115 L CA -0.289 54.554 54.840 0.005 0.000 0.921 115 L CB -1.241 40.820 42.059 0.002 0.000 1.180 115 L HN 0.302 nan 8.230 nan 0.000 0.487 116 L N 2.909 124.133 121.223 0.002 0.000 2.559 116 L HA 0.081 4.421 4.340 -0.000 0.000 0.282 116 L C -1.428 175.516 176.870 0.124 0.000 1.232 116 L CA -0.673 54.184 54.840 0.028 0.000 0.885 116 L CB -0.328 41.673 42.059 -0.097 0.000 1.131 116 L HN 0.101 nan 8.230 nan 0.000 0.498 117 P HA 0.238 nan 4.420 nan 0.000 0.274 117 P C -2.727 174.691 177.300 0.197 0.000 1.246 117 P CA -1.493 61.696 63.100 0.149 0.000 0.795 117 P CB -0.209 31.558 31.700 0.111 0.000 1.006 118 P HA -0.028 nan 4.420 nan 0.000 0.264 118 P C 1.158 178.454 177.300 -0.007 0.000 1.193 118 P CA -0.221 62.928 63.100 0.082 0.000 0.763 118 P CB 0.458 32.182 31.700 0.041 0.000 0.810 119 L N 3.876 125.053 121.223 -0.077 0.000 2.151 119 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 119 L C 1.096 177.842 176.870 -0.207 0.000 1.084 119 L CA 2.269 56.909 54.840 -0.335 0.000 0.764 119 L CB -1.298 40.600 42.059 -0.269 0.000 0.891 119 L HN 0.380 nan 8.230 nan 0.000 0.435 120 D N -3.219 117.120 120.400 -0.100 0.000 2.325 120 D HA -0.012 4.628 4.640 -0.000 0.000 0.234 120 D C 1.049 177.303 176.300 -0.077 0.000 1.122 120 D CA 0.131 54.083 54.000 -0.080 0.000 0.850 120 D CB -0.480 40.296 40.800 -0.041 0.000 0.921 120 D HN 0.246 nan 8.370 nan 0.000 0.513 121 N N 0.030 118.675 118.700 -0.090 0.000 2.254 121 N HA 0.104 4.843 4.740 -0.000 0.000 0.190 121 N C -0.222 175.220 175.510 -0.115 0.000 1.107 121 N CA -0.121 52.885 53.050 -0.072 0.000 0.869 121 N CB 0.455 38.921 38.487 -0.036 0.000 0.983 121 N HN 0.199 nan 8.380 nan 0.000 0.487 122 I N 1.867 122.320 120.570 -0.194 0.000 2.494 122 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 122 I C 1.475 177.440 176.117 -0.254 0.000 1.106 122 I CA 0.179 61.289 61.300 -0.317 0.000 1.369 122 I CB 0.001 37.643 38.000 -0.598 0.000 1.410 122 I HN 0.056 nan 8.210 nan 0.000 0.523 123 I N 5.679 126.129 120.570 -0.200 0.000 2.731 123 I HA -0.085 4.085 4.170 -0.000 0.000 0.260 123 I C 0.480 176.514 176.117 -0.138 0.000 1.138 123 I CA 0.552 61.772 61.300 -0.134 0.000 1.461 123 I CB 0.073 38.023 38.000 -0.083 0.000 1.128 123 I HN 0.677 nan 8.210 nan 0.000 0.438 124 N N -1.410 117.186 118.700 -0.173 0.000 2.732 124 N HA 0.244 4.984 4.740 -0.000 0.000 0.259 124 N C 0.001 175.378 175.510 -0.222 0.000 1.402 124 N CA -0.716 52.236 53.050 -0.164 0.000 0.829 124 N CB 0.805 39.239 38.487 -0.087 0.000 1.495 124 N HN -0.301 nan 8.380 nan 0.000 0.511 125 L N -0.279 120.803 121.223 -0.235 0.000 2.081 125 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 125 L C 1.612 178.414 176.870 -0.114 0.000 1.080 125 L CA 1.732 56.475 54.840 -0.161 0.000 0.754 125 L CB -1.240 40.604 42.059 -0.359 0.000 0.893 125 L HN 0.644 nan 8.230 nan 0.000 0.433 126 Y N -0.711 119.597 120.300 0.014 0.000 2.333 126 Y HA -0.244 4.305 4.550 -0.000 0.000 0.290 126 Y C 2.364 178.296 175.900 0.054 0.000 1.144 126 Y CA 0.693 58.814 58.100 0.036 0.000 1.228 126 Y CB -0.320 38.136 38.460 -0.007 0.000 0.985 126 Y HN 0.243 nan 8.280 nan 0.000 0.542 127 D N -0.146 120.305 120.400 0.085 0.000 2.144 127 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 127 D C 1.777 178.135 176.300 0.097 0.000 0.984 127 D CA 1.317 55.333 54.000 0.027 0.000 0.834 127 D CB -0.432 40.266 40.800 -0.170 0.000 0.955 127 D HN 0.272 nan 8.370 nan 0.000 0.465 128 F N 1.194 121.231 119.950 0.144 0.000 2.234 128 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 128 F C 2.443 178.310 175.800 0.112 0.000 1.087 128 F CA 0.621 58.728 58.000 0.178 0.000 1.340 128 F CB -0.401 38.715 39.000 0.194 0.000 1.031 128 F HN -0.023 nan 8.300 nan 0.000 0.500 129 E N -0.676 119.691 120.200 0.279 0.000 2.072 129 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 129 E C 2.225 178.790 176.600 -0.058 0.000 0.985 129 E CA 1.111 57.492 56.400 -0.033 0.000 0.801 129 E CB -0.388 29.393 29.700 0.135 0.000 0.750 129 E HN 0.521 nan 8.360 nan 0.000 0.452 130 Y N 1.064 121.350 120.300 -0.023 0.000 2.145 130 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 130 Y C 1.911 177.729 175.900 -0.136 0.000 1.145 130 Y CA 1.642 59.689 58.100 -0.088 0.000 1.148 130 Y CB -0.135 38.301 38.460 -0.040 0.000 0.981 130 Y HN 0.011 nan 8.280 nan 0.000 0.507 131 L N 0.107 121.183 121.223 -0.245 0.000 2.046 131 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 131 L C 2.877 179.557 176.870 -0.316 0.000 1.077 131 L CA 1.193 55.856 54.840 -0.296 0.000 0.747 131 L CB -1.086 40.991 42.059 0.030 0.000 0.896 131 L HN 0.386 nan 8.230 nan 0.000 0.432 132 A N 0.298 123.001 122.820 -0.195 0.000 1.902 132 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 132 A C 2.520 179.837 177.584 -0.444 0.000 1.181 132 A CA 2.079 54.021 52.037 -0.158 0.000 0.623 132 A CB -0.799 18.210 19.000 0.015 0.000 0.818 132 A HN 0.530 nan 8.150 nan 0.000 0.443 133 S N -1.154 114.024 115.700 -0.871 0.000 2.469 133 S HA -0.152 4.317 4.470 -0.000 0.000 0.238 133 S C 1.620 175.601 174.600 -1.031 0.000 0.998 133 S CA 1.380 58.588 58.200 -1.653 0.000 0.957 133 S CB -0.231 62.040 63.200 -1.549 0.000 0.764 133 S HN 0.581 nan 8.310 nan 0.000 0.514 134 Q N 0.718 120.085 119.800 -0.721 0.000 2.378 134 Q HA 0.125 4.464 4.340 -0.000 0.000 0.216 134 Q C 1.998 177.789 176.000 -0.347 0.000 0.892 134 Q CA 1.433 56.924 55.803 -0.519 0.000 0.931 134 Q CB 0.233 28.642 28.738 -0.549 0.000 1.086 134 Q HN 0.909 nan 8.270 nan 0.000 0.528 135 T N -3.077 111.293 114.554 -0.307 0.000 3.000 135 T HA 0.275 4.624 4.350 -0.000 0.000 0.248 135 T C 1.138 175.765 174.700 -0.121 0.000 1.034 135 T CA -0.223 61.765 62.100 -0.186 0.000 1.060 135 T CB 0.081 68.854 68.868 -0.157 0.000 0.983 135 T HN -0.064 nan 8.240 nan 0.000 0.482 136 L N 3.291 124.453 121.223 -0.101 0.000 2.476 136 L HA 0.313 4.653 4.340 -0.000 0.000 0.264 136 L C 1.237 178.097 176.870 -0.017 0.000 1.224 136 L CA -0.454 54.384 54.840 -0.004 0.000 0.821 136 L CB 0.134 42.269 42.059 0.128 0.000 1.101 136 L HN 0.374 nan 8.230 nan 0.000 0.488 137 T N -1.861 112.695 114.554 0.003 0.000 2.860 137 T HA 0.123 4.473 4.350 -0.000 0.000 0.299 137 T C 0.952 175.676 174.700 0.041 0.000 1.045 137 T CA -0.653 61.446 62.100 -0.002 0.000 1.071 137 T CB 1.004 69.863 68.868 -0.016 0.000 0.985 137 T HN 0.535 nan 8.240 nan 0.000 0.537 138 K N 0.567 120.989 120.400 0.037 0.000 2.059 138 K HA -0.261 4.058 4.320 -0.000 0.000 0.212 138 K C 2.467 179.120 176.600 0.088 0.000 1.050 138 K CA 1.977 58.314 56.287 0.084 0.000 0.927 138 K CB -0.286 32.243 32.500 0.050 0.000 0.714 138 K HN 0.791 nan 8.250 nan 0.000 0.447 139 Q N 0.701 120.514 119.800 0.022 0.000 2.030 139 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 139 Q C 2.133 178.112 176.000 -0.035 0.000 0.986 139 Q CA 1.874 57.668 55.803 -0.014 0.000 0.843 139 Q CB -0.175 28.531 28.738 -0.053 0.000 0.904 139 Q HN 0.369 nan 8.270 nan 0.000 0.420 140 A N 1.149 123.920 122.820 -0.081 0.000 1.858 140 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 140 A C 1.893 179.349 177.584 -0.213 0.000 1.190 140 A CA 1.280 53.149 52.037 -0.279 0.000 0.617 140 A CB -1.623 17.219 19.000 -0.263 0.000 0.827 140 A HN 0.839 nan 8.150 nan 0.000 0.443 141 W N 0.736 121.952 121.300 -0.139 0.000 2.335 141 W HA -0.236 4.424 4.660 -0.000 0.000 0.311 141 W C 2.276 178.813 176.519 0.030 0.000 1.213 141 W CA 2.063 59.403 57.345 -0.007 0.000 1.274 141 W CB -0.221 29.231 29.460 -0.013 0.000 1.148 141 W HN 0.425 nan 8.180 nan 0.000 0.498 142 A N -0.399 122.420 122.820 -0.001 0.000 1.933 142 A HA -0.281 4.038 4.320 -0.000 0.000 0.218 142 A C 1.819 179.337 177.584 -0.109 0.000 1.175 142 A CA 1.699 53.667 52.037 -0.114 0.000 0.628 142 A CB -1.625 17.375 19.000 0.000 0.000 0.814 142 A HN 0.605 nan 8.150 nan 0.000 0.444 143 Y N -1.231 118.970 120.300 -0.165 0.000 2.200 143 Y HA -0.249 4.300 4.550 -0.000 0.000 0.290 143 Y C 2.218 178.128 175.900 0.016 0.000 1.137 143 Y CA 1.975 60.009 58.100 -0.110 0.000 1.163 143 Y CB -0.224 38.144 38.460 -0.153 0.000 0.988 143 Y HN 0.437 nan 8.280 nan 0.000 0.518 144 Y N -1.131 119.022 120.300 -0.245 0.000 2.286 144 Y HA -0.164 4.385 4.550 -0.000 0.000 0.293 144 Y C 2.710 178.385 175.900 -0.374 0.000 1.124 144 Y CA 0.432 58.346 58.100 -0.310 0.000 1.178 144 Y CB -0.160 38.285 38.460 -0.024 0.000 1.010 144 Y HN 0.218 nan 8.280 nan 0.000 0.536 145 S N -0.124 115.366 115.700 -0.351 0.000 2.528 145 S HA -0.012 4.458 4.470 -0.000 0.000 0.219 145 S C 0.848 175.196 174.600 -0.420 0.000 0.985 145 S CA -0.073 57.815 58.200 -0.520 0.000 0.914 145 S CB -0.545 61.865 63.200 -1.316 0.000 0.776 145 S HN 0.241 nan 8.310 nan 0.000 0.526 146 S N 0.352 115.831 115.700 -0.369 0.000 2.617 146 S HA 0.752 5.222 4.470 -0.000 0.000 0.269 146 S C 0.343 174.750 174.600 -0.322 0.000 1.292 146 S CA -0.240 57.789 58.200 -0.285 0.000 1.010 146 S CB 1.093 64.172 63.200 -0.202 0.000 0.944 146 S HN 0.609 nan 8.310 nan 0.000 0.536 147 G N -0.583 108.077 108.800 -0.234 0.000 2.818 147 G HA2 0.704 4.664 3.960 -0.000 0.000 0.286 147 G HA3 0.704 4.664 3.960 -0.000 0.000 0.286 147 G C -0.753 174.086 174.900 -0.103 0.000 1.364 147 G CA -0.782 44.195 45.100 -0.204 0.000 0.938 147 G HN 1.127 nan 8.290 nan 0.000 0.490 148 A N 0.339 123.117 122.820 -0.069 0.000 2.440 148 A HA 0.514 4.834 4.320 -0.000 0.000 0.251 148 A C 1.206 178.783 177.584 -0.011 0.000 1.089 148 A CA 0.286 52.300 52.037 -0.037 0.000 0.779 148 A CB -0.288 18.698 19.000 -0.024 0.000 1.022 148 A HN 0.944 nan 8.150 nan 0.000 0.492 149 N N 1.231 119.933 118.700 0.004 0.000 1.211 149 N HA -0.235 4.504 4.740 -0.000 0.000 0.135 149 N C 0.219 175.747 175.510 0.030 0.000 0.603 149 N CA 1.948 55.015 53.050 0.028 0.000 0.964 149 N CB -0.886 37.635 38.487 0.056 0.000 1.307 149 N HN 0.810 nan 8.380 nan 0.000 0.501 150 D N 2.837 123.264 120.400 0.045 0.000 2.363 150 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 150 D C 0.027 176.333 176.300 0.010 0.000 1.020 150 D CA 0.556 54.581 54.000 0.041 0.000 0.892 150 D CB -0.223 40.625 40.800 0.080 0.000 0.900 150 D HN 0.494 nan 8.370 nan 0.000 0.531 151 E N -0.798 119.398 120.200 -0.006 0.000 2.637 151 E HA -0.184 4.166 4.350 -0.000 0.000 0.265 151 E C 1.086 177.668 176.600 -0.030 0.000 1.073 151 E CA -0.184 56.224 56.400 0.013 0.000 0.778 151 E CB -1.676 28.063 29.700 0.065 0.000 1.362 151 E HN 0.162 nan 8.360 nan 0.000 0.413 152 V N -0.187 119.633 119.914 -0.157 0.000 2.283 152 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 152 V C 2.413 178.357 176.094 -0.250 0.000 1.039 152 V CA 2.495 64.626 62.300 -0.281 0.000 1.016 152 V CB -0.369 31.048 31.823 -0.676 0.000 0.650 152 V HN 0.396 nan 8.190 nan 0.000 0.449 153 T N -1.112 113.286 114.554 -0.259 0.000 2.746 153 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 153 T C 1.863 176.562 174.700 -0.002 0.000 1.039 153 T CA 1.953 63.971 62.100 -0.135 0.000 1.142 153 T CB -0.379 68.433 68.868 -0.093 0.000 0.866 153 T HN 0.671 nan 8.240 nan 0.000 0.444 154 H N 1.712 120.737 119.070 -0.075 0.000 2.289 154 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 154 H C 2.364 177.687 175.328 -0.007 0.000 1.095 154 H CA 1.969 57.996 56.048 -0.034 0.000 1.256 154 H CB -0.185 29.552 29.762 -0.042 0.000 1.359 154 H HN 0.199 nan 8.280 nan 0.000 0.487 155 R N -0.241 120.154 120.500 -0.174 0.000 2.066 155 R HA -0.070 4.269 4.340 -0.000 0.000 0.232 155 R C 2.460 178.708 176.300 -0.087 0.000 1.131 155 R CA 1.353 57.333 56.100 -0.200 0.000 0.955 155 R CB -0.268 29.957 30.300 -0.126 0.000 0.851 155 R HN 0.410 nan 8.270 nan 0.000 0.432 156 E N 1.029 121.182 120.200 -0.079 0.000 2.118 156 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 156 E C 1.130 177.707 176.600 -0.038 0.000 0.992 156 E CA 1.861 58.220 56.400 -0.068 0.000 0.804 156 E CB -0.302 29.347 29.700 -0.085 0.000 0.741 156 E HN 0.391 nan 8.360 nan 0.000 0.458 157 N N -1.247 117.455 118.700 0.004 0.000 2.091 157 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 157 N C 1.750 177.346 175.510 0.144 0.000 1.021 157 N CA 1.408 54.497 53.050 0.065 0.000 0.862 157 N CB -0.313 38.244 38.487 0.117 0.000 1.018 157 N HN 0.308 nan 8.380 nan 0.000 0.429 158 H N 0.842 119.929 119.070 0.028 0.000 2.317 158 H HA 0.122 4.678 4.556 -0.000 0.000 0.304 158 H C 1.468 176.769 175.328 -0.045 0.000 1.067 158 H CA 1.624 57.700 56.048 0.046 0.000 1.352 158 H CB -0.208 29.509 29.762 -0.075 0.000 1.398 158 H HN 0.211 nan 8.280 nan 0.000 0.510 159 N N 0.063 118.577 118.700 -0.311 0.000 2.205 159 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 159 N C 1.907 177.258 175.510 -0.266 0.000 1.015 159 N CA 0.718 53.522 53.050 -0.409 0.000 0.862 159 N CB -0.135 38.243 38.487 -0.181 0.000 0.986 159 N HN 0.458 nan 8.380 nan 0.000 0.429 160 A N 0.454 123.172 122.820 -0.171 0.000 2.019 160 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 160 A C 1.486 178.963 177.584 -0.180 0.000 1.164 160 A CA 1.024 52.965 52.037 -0.160 0.000 0.644 160 A CB -0.762 18.122 19.000 -0.193 0.000 0.805 160 A HN 0.351 nan 8.150 nan 0.000 0.449 161 Y N -0.413 119.793 120.300 -0.155 0.000 2.403 161 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 161 Y C 2.140 178.044 175.900 0.007 0.000 1.143 161 Y CA 1.746 59.798 58.100 -0.081 0.000 1.257 161 Y CB -0.419 37.988 38.460 -0.089 0.000 0.984 161 Y HN 0.573 nan 8.280 nan 0.000 0.550 162 H N -1.185 117.828 119.070 -0.095 0.000 2.547 162 H HA 0.124 4.680 4.556 -0.000 0.000 0.266 162 H C 1.408 176.728 175.328 -0.013 0.000 0.988 162 H CA -0.097 55.878 56.048 -0.122 0.000 1.147 162 H CB 0.257 29.959 29.762 -0.101 0.000 1.365 162 H HN 0.257 nan 8.280 nan 0.000 0.589 163 R N 0.620 121.183 120.500 0.105 0.000 2.317 163 R HA 0.204 4.543 4.340 -0.000 0.000 0.208 163 R C -0.207 176.166 176.300 0.123 0.000 0.914 163 R CA 0.172 56.341 56.100 0.115 0.000 1.060 163 R CB 0.570 30.892 30.300 0.037 0.000 1.015 163 R HN 0.186 nan 8.270 nan 0.000 0.498 164 I N 0.568 121.168 120.570 0.050 0.000 2.465 164 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 164 I C -0.656 175.365 176.117 -0.160 0.000 1.014 164 I CA -0.758 60.539 61.300 -0.005 0.000 1.093 164 I CB 1.504 39.449 38.000 -0.092 0.000 1.267 164 I HN -0.222 nan 8.210 nan 0.000 0.431 165 F N 4.294 124.103 119.950 -0.234 0.000 2.594 165 F HA 0.580 5.107 4.527 -0.000 0.000 0.335 165 F C -0.239 175.395 175.800 -0.276 0.000 1.058 165 F CA -0.641 57.179 58.000 -0.300 0.000 0.981 165 F CB 1.489 40.411 39.000 -0.131 0.000 1.289 165 F HN 0.134 nan 8.300 nan 0.000 0.490 166 F N 0.460 120.504 119.950 0.156 0.000 2.399 166 F HA 0.485 5.012 4.527 -0.000 0.000 0.328 166 F C 0.067 175.930 175.800 0.105 0.000 1.084 166 F CA -0.778 57.278 58.000 0.094 0.000 1.053 166 F CB 1.322 40.347 39.000 0.042 0.000 1.209 166 F HN 0.132 nan 8.300 nan 0.000 0.502 167 K N 3.243 123.832 120.400 0.315 0.000 2.762 167 K HA 0.240 4.560 4.320 -0.000 0.000 0.180 167 K C -2.627 174.048 176.600 0.126 0.000 1.067 167 K CA -1.675 54.718 56.287 0.177 0.000 0.973 167 K CB 0.687 33.266 32.500 0.132 0.000 1.290 167 K HN 0.220 nan 8.250 nan 0.000 0.604 168 P HA 0.019 nan 4.420 nan 0.000 0.271 168 P C -0.839 176.474 177.300 0.021 0.000 1.218 168 P CA -0.146 62.968 63.100 0.024 0.000 0.780 168 P CB 0.986 32.687 31.700 0.002 0.000 0.901 169 K N 2.272 122.672 120.400 0.001 0.000 2.172 169 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 169 K C 0.405 177.005 176.600 -0.001 0.000 1.013 169 K CA -0.672 55.618 56.287 0.005 0.000 0.913 169 K CB 0.540 33.041 32.500 0.002 0.000 1.055 169 K HN 0.423 nan 8.250 nan 0.000 0.461 170 I N -0.972 119.600 120.570 0.005 0.000 3.023 170 I HA 0.353 4.523 4.170 -0.000 0.000 0.312 170 I C 0.079 176.198 176.117 0.003 0.000 1.056 170 I CA -0.895 60.407 61.300 0.003 0.000 1.033 170 I CB 0.691 38.695 38.000 0.007 0.000 1.233 170 I HN 0.653 nan 8.210 nan 0.000 0.462 171 L N 0.422 121.646 121.223 0.002 0.000 3.634 171 L HA -0.129 4.211 4.340 -0.000 0.000 0.423 171 L C -0.898 175.973 176.870 0.001 0.000 1.253 171 L CA -0.026 54.815 54.840 0.002 0.000 0.885 171 L CB -1.574 40.487 42.059 0.004 0.000 1.789 171 L HN 0.537 nan 8.230 nan 0.000 0.904 172 V N -0.606 119.308 119.914 -0.001 0.000 2.604 172 V HA 0.291 4.411 4.120 -0.000 0.000 0.305 172 V C 0.293 176.386 176.094 -0.003 0.000 1.043 172 V CA -0.561 61.738 62.300 -0.002 0.000 0.888 172 V CB 2.071 33.892 31.823 -0.004 0.000 0.995 172 V HN 0.167 nan 8.190 nan 0.000 0.429 173 D N 3.754 124.154 120.400 -0.001 0.000 2.346 173 D HA 0.069 4.709 4.640 -0.000 0.000 0.267 173 D C 0.552 176.850 176.300 -0.002 0.000 1.320 173 D CA 0.163 54.162 54.000 -0.001 0.000 0.951 173 D CB 1.081 41.881 40.800 0.001 0.000 1.079 173 D HN 0.427 nan 8.370 nan 0.000 0.509 174 V N 2.793 122.704 119.914 -0.004 0.000 2.940 174 V HA 0.312 4.432 4.120 -0.000 0.000 0.366 174 V C 1.766 177.858 176.094 -0.003 0.000 1.353 174 V CA -0.678 61.619 62.300 -0.006 0.000 1.232 174 V CB 0.363 32.178 31.823 -0.012 0.000 1.278 174 V HN 0.311 nan 8.190 nan 0.000 0.546 175 R N 1.563 122.062 120.500 -0.001 0.000 2.073 175 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 175 R C 0.542 176.844 176.300 0.002 0.000 1.134 175 R CA 1.350 57.451 56.100 0.001 0.000 0.952 175 R CB 0.083 30.384 30.300 0.002 0.000 0.850 175 R HN 0.423 nan 8.270 nan 0.000 0.433 176 K N 0.403 120.805 120.400 0.004 0.000 2.156 176 K HA 0.409 4.729 4.320 -0.000 0.000 0.254 176 K C -0.918 175.686 176.600 0.007 0.000 0.950 176 K CA -0.828 55.462 56.287 0.006 0.000 0.849 176 K CB 2.444 34.949 32.500 0.008 0.000 1.100 176 K HN -0.162 nan 8.250 nan 0.000 0.434 177 V N 1.333 121.253 119.914 0.010 0.000 2.932 177 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 177 V C -1.479 174.627 176.094 0.019 0.000 1.147 177 V CA -0.890 61.417 62.300 0.011 0.000 0.951 177 V CB 2.513 34.340 31.823 0.007 0.000 1.031 177 V HN 0.764 nan 8.190 nan 0.000 0.426 178 D N 3.144 123.558 120.400 0.023 0.000 2.505 178 D HA 0.439 5.079 4.640 -0.000 0.000 0.250 178 D C 0.335 176.656 176.300 0.034 0.000 1.164 178 D CA -0.441 53.578 54.000 0.033 0.000 0.870 178 D CB 1.450 42.275 40.800 0.040 0.000 1.160 178 D HN 0.552 nan 8.370 nan 0.000 0.549 179 I N 1.161 121.751 120.570 0.033 0.000 3.891 179 I HA 0.299 4.468 4.170 -0.000 0.000 0.331 179 I C 0.198 176.320 176.117 0.008 0.000 1.406 179 I CA -0.563 60.757 61.300 0.034 0.000 1.139 179 I CB -0.020 38.012 38.000 0.054 0.000 1.056 179 I HN 0.174 nan 8.210 nan 0.000 0.399 180 S N 0.115 115.816 115.700 0.000 0.000 2.632 180 S HA 0.681 5.151 4.470 -0.000 0.000 0.267 180 S C 0.145 174.689 174.600 -0.092 0.000 1.276 180 S CA -0.129 58.026 58.200 -0.075 0.000 0.998 180 S CB 2.093 65.287 63.200 -0.011 0.000 0.953 180 S HN 0.422 nan 8.310 nan 0.000 0.547 181 T N -0.294 114.120 114.554 -0.233 0.000 2.649 181 T HA 0.451 4.800 4.350 -0.000 0.000 0.305 181 T C -2.349 172.233 174.700 -0.197 0.000 1.409 181 T CA -0.663 61.363 62.100 -0.123 0.000 1.021 181 T CB 1.061 69.921 68.868 -0.013 0.000 1.726 181 T HN 0.762 nan 8.240 nan 0.000 0.475 182 D N 0.785 121.176 120.400 -0.015 0.000 2.646 182 D HA 0.687 5.326 4.640 -0.000 0.000 0.245 182 D C -0.850 175.527 176.300 0.129 0.000 1.099 182 D CA -0.273 53.758 54.000 0.053 0.000 0.849 182 D CB 1.709 42.574 40.800 0.109 0.000 1.448 182 D HN 0.375 nan 8.370 nan 0.000 0.489 183 M N 2.280 122.007 119.600 0.211 0.000 2.326 183 M HA 0.280 4.760 4.480 -0.000 0.000 0.292 183 M C -0.862 175.640 176.300 0.336 0.000 1.081 183 M CA -0.919 54.599 55.300 0.363 0.000 0.919 183 M CB 2.203 35.169 32.600 0.609 0.000 1.634 183 M HN 0.211 nan 8.290 nan 0.000 0.451 184 L N 2.856 124.225 121.223 0.243 0.000 3.742 184 L HA -0.251 4.089 4.340 -0.000 0.000 0.431 184 L C 1.129 178.074 176.870 0.126 0.000 1.220 184 L CA 1.939 56.848 54.840 0.114 0.000 0.863 184 L CB -2.595 39.454 42.059 -0.016 0.000 1.751 184 L HN 1.229 nan 8.230 nan 0.000 0.922 185 G N -2.355 106.517 108.800 0.119 0.000 2.205 185 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.261 185 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.261 185 G C 0.525 175.501 174.900 0.126 0.000 0.980 185 G CA 0.477 45.640 45.100 0.104 0.000 0.632 185 G HN 0.664 nan 8.290 nan 0.000 0.533 186 S N -0.388 115.411 115.700 0.165 0.000 2.501 186 S HA 0.581 5.051 4.470 -0.000 0.000 0.301 186 S C -0.433 174.258 174.600 0.152 0.000 1.096 186 S CA -0.577 57.716 58.200 0.155 0.000 1.063 186 S CB 1.669 64.962 63.200 0.154 0.000 1.042 186 S HN 0.523 nan 8.310 nan 0.000 0.494 187 H N 1.620 120.722 119.070 0.053 0.000 2.646 187 H HA 0.511 5.067 4.556 -0.000 0.000 0.325 187 H C -0.380 174.957 175.328 0.014 0.000 1.075 187 H CA -0.157 55.913 56.048 0.037 0.000 1.421 187 H CB 0.400 30.174 29.762 0.020 0.000 1.461 187 H HN 0.398 nan 8.280 nan 0.000 0.525 188 V N 1.940 121.617 119.914 -0.394 0.000 2.823 188 V HA 0.267 4.387 4.120 -0.000 0.000 0.312 188 V C 0.317 176.218 176.094 -0.322 0.000 1.072 188 V CA -0.934 61.211 62.300 -0.257 0.000 0.937 188 V CB 2.302 34.026 31.823 -0.164 0.000 1.013 188 V HN 0.755 nan 8.190 nan 0.000 0.430 189 D N 1.385 121.666 120.400 -0.197 0.000 2.269 189 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 189 D C 0.808 177.011 176.300 -0.161 0.000 0.963 189 D CA 1.765 55.681 54.000 -0.140 0.000 0.864 189 D CB 0.465 41.207 40.800 -0.097 0.000 0.936 189 D HN 0.748 nan 8.370 nan 0.000 0.505 190 V N -2.945 116.819 119.914 -0.250 0.000 3.102 190 V HA 0.454 4.574 4.120 -0.000 0.000 0.312 190 V C -2.464 173.514 176.094 -0.194 0.000 1.135 190 V CA -1.732 60.400 62.300 -0.279 0.000 1.022 190 V CB 2.510 33.914 31.823 -0.699 0.000 1.056 190 V HN -0.308 nan 8.190 nan 0.000 0.436 191 P HA 0.208 nan 4.420 nan 0.000 0.257 191 P C -0.266 177.210 177.300 0.293 0.000 1.325 191 P CA 0.309 63.494 63.100 0.142 0.000 0.850 191 P CB -0.401 31.402 31.700 0.172 0.000 1.324 192 F N 0.023 120.071 119.950 0.162 0.000 2.679 192 F HA 0.779 5.306 4.527 -0.000 0.000 0.341 192 F C -0.766 175.158 175.800 0.205 0.000 1.095 192 F CA -1.804 56.292 58.000 0.159 0.000 1.004 192 F CB 0.764 39.808 39.000 0.074 0.000 1.388 192 F HN -0.146 nan 8.300 nan 0.000 0.505 193 Y N -1.974 118.555 120.300 0.381 0.000 2.689 193 Y HA 0.698 5.248 4.550 -0.000 0.000 0.333 193 Y C -2.092 173.862 175.900 0.090 0.000 1.208 193 Y CA -2.036 56.109 58.100 0.076 0.000 1.055 193 Y CB 0.830 39.260 38.460 -0.051 0.000 1.304 193 Y HN 0.525 nan 8.280 nan 0.000 0.455 194 V N 2.436 122.359 119.914 0.015 0.000 2.385 194 V HA 0.341 4.461 4.120 -0.000 0.000 0.269 194 V C 0.397 176.534 176.094 0.073 0.000 1.043 194 V CA -0.276 61.957 62.300 -0.112 0.000 0.906 194 V CB 0.624 32.194 31.823 -0.420 0.000 0.995 194 V HN 0.820 nan 8.190 nan 0.000 0.467 195 S N 3.869 119.605 115.700 0.060 0.000 2.603 195 S HA 0.605 5.075 4.470 -0.000 0.000 0.268 195 S C 0.616 175.171 174.600 -0.075 0.000 1.317 195 S CA -0.150 58.080 58.200 0.050 0.000 1.012 195 S CB 0.897 64.096 63.200 -0.002 0.000 0.926 195 S HN 1.119 nan 8.310 nan 0.000 0.539 196 A N 2.785 125.521 122.820 -0.141 0.000 2.546 196 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 196 A C 0.431 177.931 177.584 -0.140 0.000 1.063 196 A CA 0.222 52.158 52.037 -0.168 0.000 0.757 196 A CB -0.453 18.410 19.000 -0.228 0.000 0.991 196 A HN 0.943 nan 8.150 nan 0.000 0.503 197 T N 0.524 115.010 114.554 -0.114 0.000 2.985 197 T HA 0.653 5.003 4.350 -0.000 0.000 0.315 197 T C -0.122 174.569 174.700 -0.015 0.000 1.001 197 T CA 0.062 62.104 62.100 -0.097 0.000 1.016 197 T CB 0.883 69.638 68.868 -0.187 0.000 0.993 197 T HN 1.505 nan 8.240 nan 0.000 0.454 198 A N 4.199 127.065 122.820 0.076 0.000 2.448 198 A HA 0.586 4.905 4.320 -0.000 0.000 0.239 198 A C 1.274 178.990 177.584 0.221 0.000 1.080 198 A CA -0.573 51.546 52.037 0.138 0.000 0.779 198 A CB -0.538 18.575 19.000 0.189 0.000 1.026 198 A HN 1.568 nan 8.150 nan 0.000 0.499 199 L N -0.245 121.062 121.223 0.141 0.000 3.762 199 L HA -0.264 4.076 4.340 -0.000 0.000 0.460 199 L C 1.209 178.224 176.870 0.242 0.000 1.255 199 L CA 0.023 54.944 54.840 0.136 0.000 0.783 199 L CB -2.571 39.506 42.059 0.031 0.000 1.600 199 L HN 0.810 nan 8.230 nan 0.000 0.862 200 C N -0.502 118.892 119.300 0.157 0.000 2.437 200 C HA -0.112 4.348 4.460 -0.000 0.000 0.283 200 C C 2.480 177.579 174.990 0.181 0.000 1.424 200 C CA 1.009 60.121 59.018 0.156 0.000 1.782 200 C CB -0.617 27.149 27.740 0.044 0.000 1.833 200 C HN 0.554 nan 8.230 nan 0.000 0.532 201 K N 0.410 120.883 120.400 0.122 0.000 2.439 201 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 201 K C 1.722 178.373 176.600 0.085 0.000 1.041 201 K CA 0.536 56.873 56.287 0.083 0.000 0.970 201 K CB -0.087 32.437 32.500 0.040 0.000 0.773 201 K HN 0.545 nan 8.250 nan 0.000 0.479 202 L N -0.563 120.732 121.223 0.120 0.000 2.046 202 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 202 L C 2.245 179.144 176.870 0.048 0.000 1.077 202 L CA 1.529 56.382 54.840 0.022 0.000 0.747 202 L CB -0.314 41.688 42.059 -0.097 0.000 0.896 202 L HN 0.312 nan 8.230 nan 0.000 0.432 203 G N -1.767 107.177 108.800 0.240 0.000 2.662 203 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.212 203 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.212 203 G C 0.536 175.538 174.900 0.170 0.000 1.141 203 G CA -0.026 45.240 45.100 0.276 0.000 0.797 203 G HN 0.213 nan 8.290 nan 0.000 0.531 204 N N 0.109 118.894 118.700 0.141 0.000 2.716 204 N HA 0.305 5.045 4.740 -0.000 0.000 0.253 204 N C -2.221 173.324 175.510 0.059 0.000 1.170 204 N CA -1.702 51.398 53.050 0.082 0.000 0.807 204 N CB 2.125 40.657 38.487 0.074 0.000 1.183 204 N HN -0.180 nan 8.380 nan 0.000 0.524 205 P HA -0.057 nan 4.420 nan 0.000 0.216 205 P C 1.401 178.713 177.300 0.020 0.000 1.150 205 P CA 0.981 64.096 63.100 0.025 0.000 0.837 205 P CB 0.634 32.342 31.700 0.013 0.000 0.786 206 L N -1.163 120.072 121.223 0.019 0.000 2.102 206 L HA -0.038 4.302 4.340 -0.000 0.000 0.202 206 L C 2.218 179.097 176.870 0.016 0.000 1.076 206 L CA 1.258 56.107 54.840 0.015 0.000 0.761 206 L CB -0.540 41.527 42.059 0.013 0.000 0.921 206 L HN -0.101 nan 8.230 nan 0.000 0.444 207 E N -0.381 119.831 120.200 0.020 0.000 2.340 207 E HA 0.135 4.485 4.350 -0.000 0.000 0.198 207 E C 1.386 177.998 176.600 0.019 0.000 0.961 207 E CA 0.719 57.129 56.400 0.017 0.000 0.905 207 E CB 0.047 29.756 29.700 0.016 0.000 0.884 207 E HN 0.349 nan 8.360 nan 0.000 0.491 208 G N 2.322 111.140 108.800 0.029 0.000 2.652 208 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.318 208 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.318 208 G C 0.894 175.804 174.900 0.016 0.000 1.295 208 G CA 1.036 46.157 45.100 0.034 0.000 0.999 208 G HN 0.294 nan 8.290 nan 0.000 0.548 209 E N 0.711 120.916 120.200 0.009 0.000 2.204 209 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 209 E C 2.482 179.070 176.600 -0.020 0.000 0.989 209 E CA 1.383 57.776 56.400 -0.012 0.000 0.824 209 E CB -0.100 29.595 29.700 -0.008 0.000 0.756 209 E HN 0.593 nan 8.360 nan 0.000 0.477 210 K N 0.431 120.826 120.400 -0.007 0.000 2.152 210 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 210 K C 1.234 177.823 176.600 -0.019 0.000 1.048 210 K CA 1.350 57.630 56.287 -0.011 0.000 0.933 210 K CB -0.038 32.461 32.500 -0.002 0.000 0.721 210 K HN 0.070 nan 8.250 nan 0.000 0.447 211 D N -0.003 120.389 120.400 -0.013 0.000 2.234 211 D HA -0.101 4.538 4.640 -0.000 0.000 0.205 211 D C 1.682 177.961 176.300 -0.035 0.000 0.962 211 D CA 0.418 54.410 54.000 -0.014 0.000 0.855 211 D CB 0.271 41.074 40.800 0.004 0.000 0.951 211 D HN 0.051 nan 8.370 nan 0.000 0.500 212 V N -0.583 119.299 119.914 -0.054 0.000 2.719 212 V HA 0.038 4.158 4.120 -0.000 0.000 0.252 212 V C 1.952 177.975 176.094 -0.119 0.000 1.065 212 V CA 1.613 63.856 62.300 -0.096 0.000 1.086 212 V CB -0.215 31.536 31.823 -0.120 0.000 0.700 212 V HN 0.099 nan 8.190 nan 0.000 0.467 213 A N 1.080 123.844 122.820 -0.093 0.000 1.873 213 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 213 A C 2.358 179.891 177.584 -0.084 0.000 1.186 213 A CA 1.851 53.831 52.037 -0.096 0.000 0.616 213 A CB -0.598 18.361 19.000 -0.068 0.000 0.823 213 A HN 0.600 nan 8.150 nan 0.000 0.442 214 R N -0.794 119.671 120.500 -0.058 0.000 2.096 214 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 214 R C 2.360 178.630 176.300 -0.050 0.000 1.127 214 R CA 1.122 57.196 56.100 -0.044 0.000 0.968 214 R CB -0.667 29.618 30.300 -0.025 0.000 0.861 214 R HN 0.526 nan 8.270 nan 0.000 0.440 215 G N 0.651 109.417 108.800 -0.057 0.000 2.422 215 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 215 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 215 G C 1.382 176.231 174.900 -0.084 0.000 1.146 215 G CA 0.901 45.967 45.100 -0.056 0.000 0.769 215 G HN 0.354 nan 8.290 nan 0.000 0.547 216 C N 0.331 119.552 119.300 -0.132 0.000 2.448 216 C HA 0.278 4.738 4.460 -0.000 0.000 0.280 216 C C 2.733 177.646 174.990 -0.129 0.000 1.398 216 C CA 0.644 59.563 59.018 -0.165 0.000 1.774 216 C CB -0.648 26.956 27.740 -0.226 0.000 1.888 216 C HN 0.522 nan 8.230 nan 0.000 0.519 217 G N -0.224 108.518 108.800 -0.096 0.000 2.945 217 G HA2 0.053 4.013 3.960 -0.000 0.000 0.225 217 G HA3 0.053 4.013 3.960 -0.000 0.000 0.225 217 G C 1.380 176.250 174.900 -0.050 0.000 1.046 217 G CA 0.312 45.366 45.100 -0.077 0.000 0.842 217 G HN 0.669 nan 8.290 nan 0.000 0.543 218 Q N 0.274 120.050 119.800 -0.040 0.000 2.369 218 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 218 Q C 1.210 177.201 176.000 -0.015 0.000 0.963 218 Q CA 0.826 56.615 55.803 -0.023 0.000 0.894 218 Q CB 0.099 28.829 28.738 -0.015 0.000 0.965 218 Q HN 0.242 nan 8.270 nan 0.000 0.475 219 G N 0.531 109.321 108.800 -0.016 0.000 2.642 219 G HA2 0.346 4.306 3.960 -0.000 0.000 0.291 219 G HA3 0.346 4.306 3.960 -0.000 0.000 0.291 219 G C 0.765 175.658 174.900 -0.011 0.000 1.345 219 G CA -0.118 44.978 45.100 -0.006 0.000 1.043 219 G HN 0.182 nan 8.290 nan 0.000 0.528 220 V N -2.612 117.300 119.914 -0.004 0.000 2.913 220 V HA 0.093 4.213 4.120 -0.000 0.000 0.260 220 V C 0.977 177.063 176.094 -0.013 0.000 1.098 220 V CA 1.257 63.554 62.300 -0.005 0.000 1.121 220 V CB -1.145 30.680 31.823 0.003 0.000 0.714 220 V HN 0.384 nan 8.190 nan 0.000 0.487 221 T N 2.915 117.458 114.554 -0.018 0.000 2.770 221 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 221 T C -0.243 174.410 174.700 -0.078 0.000 0.997 221 T CA -0.538 61.537 62.100 -0.042 0.000 0.949 221 T CB 1.043 69.898 68.868 -0.022 0.000 0.941 221 T HN 0.252 nan 8.240 nan 0.000 0.457 222 K N 3.300 123.640 120.400 -0.100 0.000 2.262 222 K HA 0.477 4.797 4.320 -0.000 0.000 0.282 222 K C -0.498 175.980 176.600 -0.203 0.000 1.066 222 K CA -0.491 55.718 56.287 -0.131 0.000 0.901 222 K CB 1.458 33.896 32.500 -0.104 0.000 1.089 222 K HN 0.319 nan 8.250 nan 0.000 0.476 223 V N 5.202 124.970 119.914 -0.244 0.000 2.513 223 V HA 0.274 4.394 4.120 -0.000 0.000 0.299 223 V C -2.220 173.657 176.094 -0.361 0.000 1.035 223 V CA -2.404 59.697 62.300 -0.332 0.000 0.889 223 V CB 1.732 33.350 31.823 -0.342 0.000 0.988 223 V HN 0.540 nan 8.190 nan 0.000 0.440 224 P HA 0.111 nan 4.420 nan 0.000 0.265 224 P C -0.881 176.077 177.300 -0.570 0.000 1.193 224 P CA 0.096 62.775 63.100 -0.702 0.000 0.765 224 P CB 0.371 31.381 31.700 -1.150 0.000 0.823 225 Q N 3.245 122.713 119.800 -0.553 0.000 2.325 225 Q HA 0.455 4.794 4.340 -0.000 0.000 0.270 225 Q C -1.204 174.610 176.000 -0.310 0.000 1.020 225 Q CA -0.684 54.904 55.803 -0.360 0.000 0.785 225 Q CB 1.138 29.712 28.738 -0.274 0.000 1.259 225 Q HN 0.428 nan 8.270 nan 0.000 0.452 226 M N 5.830 125.297 119.600 -0.221 0.000 2.108 226 M HA 0.393 4.872 4.480 -0.000 0.000 0.354 226 M C -1.323 174.864 176.300 -0.188 0.000 1.229 226 M CA -0.482 54.698 55.300 -0.201 0.000 1.081 226 M CB 0.567 32.983 32.600 -0.305 0.000 1.606 226 M HN 0.639 nan 8.290 nan 0.000 0.467 227 I N 3.754 124.221 120.570 -0.171 0.000 2.325 227 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 227 I C 0.451 176.340 176.117 -0.379 0.000 1.019 227 I CA -0.260 60.934 61.300 -0.176 0.000 1.302 227 I CB 1.595 39.595 38.000 -0.001 0.000 1.401 227 I HN 0.668 nan 8.210 nan 0.000 0.485 228 S N 3.673 119.224 115.700 -0.249 0.000 2.576 228 S HA 0.088 4.558 4.470 -0.000 0.000 0.276 228 S C 1.308 175.776 174.600 -0.221 0.000 1.339 228 S CA -0.278 57.774 58.200 -0.247 0.000 1.039 228 S CB 1.048 64.194 63.200 -0.090 0.000 0.902 228 S HN 0.712 nan 8.310 nan 0.000 0.516 229 T N 4.043 118.499 114.554 -0.163 0.000 2.777 229 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 229 T C 1.053 175.860 174.700 0.178 0.000 1.040 229 T CA 1.059 63.234 62.100 0.124 0.000 1.141 229 T CB -0.202 68.867 68.868 0.334 0.000 0.868 229 T HN 0.422 nan 8.240 nan 0.000 0.444 230 L N 1.344 122.637 121.223 0.117 0.000 2.715 230 L HA 0.441 4.781 4.340 -0.000 0.000 0.238 230 L C 1.006 177.890 176.870 0.023 0.000 1.212 230 L CA -0.506 54.341 54.840 0.010 0.000 1.017 230 L CB -1.693 40.363 42.059 -0.005 0.000 1.269 230 L HN 0.094 nan 8.230 nan 0.000 0.452 231 A N -1.138 121.709 122.820 0.044 0.000 2.448 231 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 231 A C 1.559 179.164 177.584 0.034 0.000 1.080 231 A CA 0.441 52.502 52.037 0.039 0.000 0.779 231 A CB 0.299 19.325 19.000 0.044 0.000 1.026 231 A HN 0.326 nan 8.150 nan 0.000 0.499 232 S N -0.545 115.174 115.700 0.032 0.000 2.357 232 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 232 S C 0.892 175.507 174.600 0.026 0.000 1.031 232 S CA 0.827 59.040 58.200 0.022 0.000 0.982 232 S CB -0.373 62.844 63.200 0.027 0.000 0.853 232 S HN 0.778 nan 8.310 nan 0.000 0.458 233 C N 2.694 122.013 119.300 0.033 0.000 2.563 233 C HA 0.559 5.019 4.460 -0.000 0.000 0.358 233 C C 1.277 176.298 174.990 0.051 0.000 1.336 233 C CA -1.188 57.850 59.018 0.034 0.000 2.454 233 C CB 0.409 28.166 27.740 0.029 0.000 2.448 233 C HN 0.610 nan 8.230 nan 0.000 0.670 234 S N 1.080 116.808 115.700 0.047 0.000 2.632 234 S HA 0.285 4.754 4.470 -0.000 0.000 0.271 234 S C -2.087 172.554 174.600 0.068 0.000 1.260 234 S CA -0.737 57.498 58.200 0.058 0.000 1.010 234 S CB 0.761 63.983 63.200 0.038 0.000 0.965 234 S HN 0.545 nan 8.310 nan 0.000 0.534 235 P HA -0.121 nan 4.420 nan 0.000 0.213 235 P C 1.221 178.541 177.300 0.033 0.000 1.170 235 P CA 1.370 64.516 63.100 0.077 0.000 0.902 235 P CB -0.037 31.653 31.700 -0.017 0.000 0.789 236 E N 0.013 120.218 120.200 0.009 0.000 2.055 236 E HA -0.264 4.086 4.350 -0.000 0.000 0.209 236 E C 2.015 178.620 176.600 0.008 0.000 1.036 236 E CA 2.088 58.489 56.400 0.002 0.000 0.849 236 E CB -0.970 28.730 29.700 -0.001 0.000 0.767 236 E HN 0.559 nan 8.360 nan 0.000 0.461 237 E N 0.328 120.536 120.200 0.013 0.000 2.204 237 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 237 E C 2.110 178.717 176.600 0.010 0.000 0.990 237 E CA 1.190 57.596 56.400 0.011 0.000 0.821 237 E CB -0.352 29.355 29.700 0.012 0.000 0.750 237 E HN 0.315 nan 8.360 nan 0.000 0.477 238 I N 1.024 121.606 120.570 0.020 0.000 2.286 238 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 238 I C 2.502 178.621 176.117 0.003 0.000 1.104 238 I CA 0.944 62.253 61.300 0.014 0.000 1.397 238 I CB -0.172 37.847 38.000 0.032 0.000 1.072 238 I HN 0.091 nan 8.210 nan 0.000 0.417 239 I N 0.625 121.201 120.570 0.010 0.000 2.394 239 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 239 I C 2.582 178.693 176.117 -0.010 0.000 1.136 239 I CA 1.231 62.531 61.300 -0.001 0.000 1.425 239 I CB -0.275 37.728 38.000 0.005 0.000 1.079 239 I HN 0.293 nan 8.210 nan 0.000 0.425 240 E N 1.477 121.674 120.200 -0.006 0.000 2.204 240 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 240 E C 2.175 178.768 176.600 -0.011 0.000 0.989 240 E CA 1.001 57.396 56.400 -0.008 0.000 0.824 240 E CB 0.071 29.769 29.700 -0.004 0.000 0.756 240 E HN 0.477 nan 8.360 nan 0.000 0.477 241 A N 1.037 123.850 122.820 -0.012 0.000 2.119 241 A HA 0.214 4.533 4.320 -0.000 0.000 0.217 241 A C 1.316 178.884 177.584 -0.025 0.000 1.153 241 A CA 0.663 52.691 52.037 -0.016 0.000 0.692 241 A CB -0.351 18.640 19.000 -0.015 0.000 0.799 241 A HN 0.312 nan 8.150 nan 0.000 0.458 242 A N 1.227 124.028 122.820 -0.032 0.000 2.537 242 A HA 0.384 4.704 4.320 -0.000 0.000 0.260 242 A C -0.626 176.937 177.584 -0.036 0.000 1.082 242 A CA -0.397 51.613 52.037 -0.044 0.000 0.765 242 A CB 0.036 19.006 19.000 -0.051 0.000 1.019 242 A HN 0.358 nan 8.150 nan 0.000 0.507 243 P HA 0.018 nan 4.420 nan 0.000 0.231 243 P C 0.436 177.718 177.300 -0.029 0.000 1.168 243 P CA 0.648 63.731 63.100 -0.029 0.000 0.779 243 P CB 0.418 32.102 31.700 -0.027 0.000 0.844 244 S N -0.258 115.420 115.700 -0.038 0.000 2.513 244 S HA 0.261 4.731 4.470 -0.000 0.000 0.299 244 S C 0.623 175.201 174.600 -0.037 0.000 1.087 244 S CA -0.614 57.565 58.200 -0.035 0.000 1.012 244 S CB 1.264 64.439 63.200 -0.041 0.000 1.044 244 S HN -0.192 nan 8.310 nan 0.000 0.485 245 D N 2.466 122.850 120.400 -0.027 0.000 2.317 245 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 245 D C 1.118 177.403 176.300 -0.026 0.000 0.966 245 D CA 0.765 54.750 54.000 -0.024 0.000 0.876 245 D CB 0.363 41.153 40.800 -0.016 0.000 0.927 245 D HN 0.562 nan 8.370 nan 0.000 0.519 246 K N 0.410 120.793 120.400 -0.029 0.000 2.305 246 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 246 K C 1.167 177.737 176.600 -0.050 0.000 1.047 246 K CA 0.062 56.333 56.287 -0.027 0.000 0.976 246 K CB 0.157 32.645 32.500 -0.020 0.000 0.765 246 K HN 0.291 nan 8.250 nan 0.000 0.474 247 Q N 2.037 121.794 119.800 -0.072 0.000 2.340 247 Q HA 0.216 4.556 4.340 -0.000 0.000 0.249 247 Q C -0.184 175.735 176.000 -0.134 0.000 0.957 247 Q CA -0.401 55.332 55.803 -0.117 0.000 0.882 247 Q CB 0.745 29.408 28.738 -0.125 0.000 1.235 247 Q HN 0.245 nan 8.270 nan 0.000 0.439 248 I N -0.768 119.676 120.570 -0.210 0.000 2.648 248 I HA 0.467 4.637 4.170 -0.000 0.000 0.304 248 I C -1.196 174.695 176.117 -0.376 0.000 1.009 248 I CA -1.100 60.054 61.300 -0.244 0.000 1.114 248 I CB 2.125 39.975 38.000 -0.249 0.000 1.293 248 I HN 0.729 nan 8.210 nan 0.000 0.449 249 Q N 4.517 124.148 119.800 -0.282 0.000 2.372 249 Q HA 0.478 4.818 4.340 -0.000 0.000 0.273 249 Q C -1.913 174.047 176.000 -0.066 0.000 1.078 249 Q CA -0.634 55.018 55.803 -0.251 0.000 0.806 249 Q CB 2.670 31.352 28.738 -0.093 0.000 1.332 249 Q HN 0.564 nan 8.270 nan 0.000 0.435 250 W N 1.293 122.548 121.300 -0.076 0.000 2.689 250 W HA 0.386 5.045 4.660 -0.000 0.000 0.340 250 W C -0.824 175.690 176.519 -0.008 0.000 1.060 250 W CA -1.134 56.192 57.345 -0.033 0.000 1.218 250 W CB 0.810 30.170 29.460 -0.166 0.000 1.410 250 W HN 0.591 nan 8.180 nan 0.000 0.528 251 Y N 2.761 123.191 120.300 0.216 0.000 2.331 251 Y HA 0.184 4.734 4.550 -0.000 0.000 0.338 251 Y C 0.384 176.340 175.900 0.093 0.000 0.976 251 Y CA -0.444 57.718 58.100 0.103 0.000 1.137 251 Y CB 1.090 39.599 38.460 0.082 0.000 1.172 251 Y HN 0.223 nan 8.280 nan 0.000 0.478 252 Q N 6.621 126.086 119.800 -0.558 0.000 2.274 252 Q HA 0.311 4.651 4.340 -0.000 0.000 0.256 252 Q C -2.121 173.619 176.000 -0.434 0.000 0.927 252 Q CA -0.651 54.934 55.803 -0.364 0.000 0.939 252 Q CB 1.585 30.089 28.738 -0.391 0.000 1.201 252 Q HN 0.806 nan 8.270 nan 0.000 0.426 253 L N 4.992 126.114 121.223 -0.168 0.000 2.346 253 L HA 0.493 4.832 4.340 -0.000 0.000 0.274 253 L C -1.919 174.899 176.870 -0.087 0.000 1.007 253 L CA -0.541 54.292 54.840 -0.012 0.000 0.818 253 L CB 1.538 43.684 42.059 0.145 0.000 1.284 253 L HN 0.525 nan 8.230 nan 0.000 0.424 254 Y N 3.560 123.950 120.300 0.150 0.000 2.335 254 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 254 Y C -0.181 175.765 175.900 0.076 0.000 0.977 254 Y CA -0.765 57.423 58.100 0.146 0.000 1.114 254 Y CB 1.961 40.590 38.460 0.281 0.000 1.182 254 Y HN 0.318 nan 8.280 nan 0.000 0.463 255 V N 4.913 124.942 119.914 0.192 0.000 2.508 255 V HA 0.076 4.196 4.120 -0.000 0.000 0.281 255 V C 0.380 176.467 176.094 -0.012 0.000 1.041 255 V CA -0.727 61.610 62.300 0.061 0.000 1.016 255 V CB 0.478 32.319 31.823 0.030 0.000 0.984 255 V HN 0.699 nan 8.190 nan 0.000 0.478 256 N N 3.140 121.769 118.700 -0.118 0.000 2.513 256 N HA 0.121 4.860 4.740 -0.000 0.000 0.274 256 N C 1.228 176.659 175.510 -0.132 0.000 1.189 256 N CA 0.064 52.972 53.050 -0.238 0.000 0.975 256 N CB 1.720 39.987 38.487 -0.366 0.000 1.157 256 N HN 0.599 nan 8.380 nan 0.000 0.465 257 S N 0.425 116.052 115.700 -0.122 0.000 2.400 257 S HA -0.150 4.319 4.470 -0.000 0.000 0.232 257 S C 0.340 174.901 174.600 -0.066 0.000 1.025 257 S CA 0.831 58.989 58.200 -0.070 0.000 0.993 257 S CB -0.126 63.042 63.200 -0.054 0.000 0.808 257 S HN 0.616 nan 8.310 nan 0.000 0.478 258 D N 1.121 121.467 120.400 -0.090 0.000 2.468 258 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 258 D C 0.861 177.119 176.300 -0.070 0.000 1.155 258 D CA -0.319 53.639 54.000 -0.071 0.000 0.924 258 D CB 0.273 41.027 40.800 -0.076 0.000 1.029 258 D HN -0.103 nan 8.370 nan 0.000 0.515 259 R N 2.816 123.287 120.500 -0.049 0.000 2.200 259 R HA -0.149 4.190 4.340 -0.000 0.000 0.234 259 R C 1.781 178.061 176.300 -0.034 0.000 1.127 259 R CA 0.581 56.657 56.100 -0.039 0.000 0.989 259 R CB -0.339 29.946 30.300 -0.025 0.000 0.869 259 R HN 0.488 nan 8.270 nan 0.000 0.459 260 K N 1.047 121.427 120.400 -0.033 0.000 2.026 260 K HA -0.081 4.238 4.320 -0.000 0.000 0.208 260 K C 2.080 178.662 176.600 -0.030 0.000 1.048 260 K CA 1.185 57.457 56.287 -0.026 0.000 0.929 260 K CB -0.114 32.373 32.500 -0.022 0.000 0.713 260 K HN 0.066 nan 8.250 nan 0.000 0.439 261 I N 0.988 121.532 120.570 -0.043 0.000 2.194 261 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 261 I C 2.160 178.254 176.117 -0.037 0.000 1.093 261 I CA 1.679 62.951 61.300 -0.046 0.000 1.355 261 I CB -0.588 37.362 38.000 -0.082 0.000 1.046 261 I HN 0.304 nan 8.210 nan 0.000 0.413 262 T N -0.071 114.457 114.554 -0.044 0.000 2.701 262 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 262 T C 1.558 176.253 174.700 -0.009 0.000 1.040 262 T CA 1.404 63.493 62.100 -0.018 0.000 1.147 262 T CB -0.313 68.544 68.868 -0.019 0.000 0.865 262 T HN 0.309 nan 8.240 nan 0.000 0.426 263 D N 1.451 121.842 120.400 -0.015 0.000 2.133 263 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 263 D C 1.882 178.171 176.300 -0.017 0.000 0.997 263 D CA 1.103 55.096 54.000 -0.013 0.000 0.840 263 D CB -0.328 40.464 40.800 -0.013 0.000 0.947 263 D HN 0.350 nan 8.370 nan 0.000 0.452 264 D N 0.286 120.674 120.400 -0.020 0.000 2.097 264 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 264 D C 2.209 178.488 176.300 -0.035 0.000 0.984 264 D CA 0.203 54.189 54.000 -0.023 0.000 0.826 264 D CB -0.411 40.378 40.800 -0.019 0.000 0.973 264 D HN 0.131 nan 8.370 nan 0.000 0.460 265 L N 0.815 122.018 121.223 -0.033 0.000 2.127 265 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 265 L C 2.106 178.912 176.870 -0.106 0.000 1.089 265 L CA 1.262 56.065 54.840 -0.062 0.000 0.757 265 L CB -0.364 41.688 42.059 -0.012 0.000 0.899 265 L HN -0.138 nan 8.230 nan 0.000 0.434 266 V N -0.285 119.597 119.914 -0.054 0.000 2.307 266 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 266 V C 2.555 178.616 176.094 -0.055 0.000 1.045 266 V CA 2.013 64.285 62.300 -0.047 0.000 1.024 266 V CB -0.630 31.188 31.823 -0.008 0.000 0.651 266 V HN 0.461 nan 8.190 nan 0.000 0.449 267 K N 0.334 120.709 120.400 -0.042 0.000 2.063 267 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 267 K C 2.078 178.647 176.600 -0.052 0.000 1.048 267 K CA 1.875 58.140 56.287 -0.037 0.000 0.928 267 K CB -0.392 32.092 32.500 -0.028 0.000 0.713 267 K HN 0.430 nan 8.250 nan 0.000 0.442 268 N N 1.201 119.858 118.700 -0.071 0.000 2.039 268 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 268 N C 1.798 177.239 175.510 -0.116 0.000 1.044 268 N CA 1.870 54.869 53.050 -0.085 0.000 0.847 268 N CB -0.211 38.222 38.487 -0.090 0.000 1.030 268 N HN 0.091 nan 8.380 nan 0.000 0.422 269 V N -1.240 118.558 119.914 -0.193 0.000 2.490 269 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 269 V C 2.118 178.157 176.094 -0.092 0.000 1.061 269 V CA 2.122 64.288 62.300 -0.223 0.000 1.064 269 V CB -0.930 30.608 31.823 -0.475 0.000 0.670 269 V HN 0.383 nan 8.190 nan 0.000 0.461 270 E N 1.354 121.516 120.200 -0.063 0.000 2.072 270 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 270 E C 2.364 178.954 176.600 -0.018 0.000 0.985 270 E CA 1.927 58.315 56.400 -0.020 0.000 0.801 270 E CB -0.293 29.398 29.700 -0.015 0.000 0.750 270 E HN 0.714 nan 8.360 nan 0.000 0.452 271 K N 0.907 121.289 120.400 -0.029 0.000 2.057 271 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 271 K C 2.019 178.607 176.600 -0.020 0.000 1.049 271 K CA 1.526 57.800 56.287 -0.022 0.000 0.931 271 K CB -1.154 31.330 32.500 -0.026 0.000 0.714 271 K HN 0.198 nan 8.250 nan 0.000 0.440 272 L N -1.039 120.165 121.223 -0.031 0.000 2.353 272 L HA 0.068 4.408 4.340 -0.000 0.000 0.220 272 L C 1.856 178.721 176.870 -0.008 0.000 1.133 272 L CA 0.901 55.726 54.840 -0.024 0.000 0.798 272 L CB -0.099 41.936 42.059 -0.040 0.000 0.922 272 L HN 0.704 nan 8.230 nan 0.000 0.445 273 G N -0.138 108.662 108.800 0.001 0.000 2.148 273 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.203 273 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.203 273 G C 0.302 175.227 174.900 0.043 0.000 0.993 273 G CA -0.021 45.089 45.100 0.018 0.000 0.661 273 G HN 0.200 nan 8.290 nan 0.000 0.518 274 V N -1.484 118.467 119.914 0.062 0.000 2.740 274 V HA 0.550 4.670 4.120 -0.000 0.000 0.303 274 V C 1.434 177.625 176.094 0.162 0.000 1.054 274 V CA 0.203 62.580 62.300 0.128 0.000 1.106 274 V CB 1.228 33.164 31.823 0.188 0.000 0.957 274 V HN 0.080 nan 8.190 nan 0.000 0.486 275 K N 2.712 123.265 120.400 0.255 0.000 2.418 275 K HA 0.472 4.791 4.320 -0.000 0.000 0.195 275 K C 0.473 177.222 176.600 0.249 0.000 1.035 275 K CA 1.150 57.601 56.287 0.274 0.000 1.003 275 K CB 0.257 32.966 32.500 0.348 0.000 0.793 275 K HN 1.104 nan 8.250 nan 0.000 0.494 276 A N 0.375 123.358 122.820 0.272 0.000 2.601 276 A HA 0.601 4.920 4.320 -0.000 0.000 0.291 276 A C -1.614 176.031 177.584 0.101 0.000 1.075 276 A CA -0.742 51.311 52.037 0.026 0.000 0.671 276 A CB 0.958 19.745 19.000 -0.355 0.000 1.277 276 A HN 0.058 nan 8.150 nan 0.000 0.417 277 L N 1.150 122.357 121.223 -0.027 0.000 2.319 277 L HA 0.513 4.852 4.340 -0.000 0.000 0.281 277 L C -1.527 175.294 176.870 -0.082 0.000 1.005 277 L CA -0.233 54.639 54.840 0.054 0.000 0.828 277 L CB 1.210 43.285 42.059 0.028 0.000 1.227 277 L HN 0.665 nan 8.230 nan 0.000 0.415 278 F N 3.164 123.011 119.950 -0.171 0.000 2.334 278 F HA 0.266 4.793 4.527 -0.000 0.000 0.367 278 F C 0.347 176.042 175.800 -0.175 0.000 1.115 278 F CA -0.623 57.246 58.000 -0.218 0.000 1.116 278 F CB 1.669 40.508 39.000 -0.269 0.000 1.230 278 F HN 0.094 nan 8.300 nan 0.000 0.484 279 V N 4.459 124.347 119.914 -0.044 0.000 2.364 279 V HA 0.435 4.555 4.120 -0.000 0.000 0.272 279 V C 0.064 176.115 176.094 -0.072 0.000 1.036 279 V CA -0.118 62.147 62.300 -0.058 0.000 0.880 279 V CB 0.861 32.653 31.823 -0.051 0.000 0.991 279 V HN 0.717 nan 8.190 nan 0.000 0.460 280 T N 6.663 121.142 114.554 -0.124 0.000 2.814 280 T HA 0.296 4.646 4.350 -0.000 0.000 0.297 280 T C 0.860 175.578 174.700 0.029 0.000 0.956 280 T CA 0.354 62.403 62.100 -0.085 0.000 1.123 280 T CB 1.138 69.856 68.868 -0.249 0.000 0.902 280 T HN 1.169 nan 8.240 nan 0.000 0.528 281 V N -0.178 119.756 119.914 0.033 0.000 3.380 281 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 281 V C 0.861 176.993 176.094 0.065 0.000 1.434 281 V CA -0.280 62.031 62.300 0.019 0.000 1.075 281 V CB -0.034 31.730 31.823 -0.098 0.000 0.954 281 V HN 0.763 nan 8.190 nan 0.000 0.444 282 D N 1.220 121.704 120.400 0.140 0.000 2.368 282 D HA 0.414 5.054 4.640 -0.000 0.000 0.218 282 D C 0.913 177.296 176.300 0.139 0.000 1.112 282 D CA 0.673 54.759 54.000 0.144 0.000 0.834 282 D CB 0.679 41.588 40.800 0.181 0.000 0.953 282 D HN 0.536 nan 8.370 nan 0.000 0.505 283 A N 1.386 124.305 122.820 0.165 0.000 2.795 283 A HA 0.333 4.653 4.320 -0.000 0.000 0.282 283 A C -1.484 176.129 177.584 0.049 0.000 0.964 283 A CA -0.709 51.375 52.037 0.077 0.000 1.045 283 A CB 0.505 19.565 19.000 0.100 0.000 1.174 283 A HN 0.016 nan 8.150 nan 0.000 0.493 284 P HA -0.067 nan 4.420 nan 0.000 0.223 284 P C 0.594 177.890 177.300 -0.006 0.000 1.144 284 P CA 1.321 64.434 63.100 0.022 0.000 0.783 284 P CB 0.354 32.064 31.700 0.017 0.000 0.771 285 S N -1.216 114.473 115.700 -0.019 0.000 2.564 285 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 285 S C -1.010 173.554 174.600 -0.059 0.000 1.124 285 S CA -0.890 57.291 58.200 -0.032 0.000 0.869 285 S CB 0.864 64.055 63.200 -0.016 0.000 1.105 285 S HN -0.103 nan 8.310 nan 0.000 0.472 286 L N 3.528 124.711 121.223 -0.067 0.000 2.319 286 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 286 L C 1.320 178.147 176.870 -0.071 0.000 1.099 286 L CA -0.345 54.443 54.840 -0.087 0.000 0.828 286 L CB 0.530 42.544 42.059 -0.076 0.000 1.150 286 L HN 0.934 nan 8.230 nan 0.000 0.442 287 G N 2.901 111.645 108.800 -0.094 0.000 2.636 287 G HA2 0.046 4.006 3.960 -0.000 0.000 0.246 287 G HA3 0.046 4.006 3.960 -0.000 0.000 0.246 287 G C -0.293 174.576 174.900 -0.051 0.000 1.216 287 G CA -0.368 44.691 45.100 -0.068 0.000 0.854 287 G HN 0.650 nan 8.290 nan 0.000 0.572 288 Q N 0.586 120.368 119.800 -0.031 0.000 2.423 288 Q HA 0.111 4.450 4.340 -0.000 0.000 0.235 288 Q C -0.249 175.732 176.000 -0.032 0.000 1.100 288 Q CA -0.504 55.284 55.803 -0.024 0.000 0.908 288 Q CB 0.515 29.250 28.738 -0.004 0.000 1.312 288 Q HN 0.301 nan 8.270 nan 0.000 0.497 289 R N 2.994 123.467 120.500 -0.045 0.000 2.296 289 R HA 0.093 4.432 4.340 -0.000 0.000 0.327 289 R C 0.423 176.695 176.300 -0.047 0.000 1.137 289 R CA -0.074 55.991 56.100 -0.058 0.000 1.020 289 R CB -0.039 30.216 30.300 -0.074 0.000 1.110 289 R HN 0.648 nan 8.270 nan 0.000 0.499 290 E N 1.650 121.831 120.200 -0.031 0.000 2.153 290 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 290 E C 0.899 177.483 176.600 -0.028 0.000 0.988 290 E CA 1.197 57.586 56.400 -0.020 0.000 0.811 290 E CB 0.138 29.845 29.700 0.011 0.000 0.746 290 E HN 0.420 nan 8.360 nan 0.000 0.466 291 K N 0.773 121.154 120.400 -0.032 0.000 2.097 291 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 291 K C 1.864 178.439 176.600 -0.040 0.000 1.049 291 K CA 1.394 57.666 56.287 -0.025 0.000 0.933 291 K CB -0.026 32.447 32.500 -0.045 0.000 0.717 291 K HN 0.002 nan 8.250 nan 0.000 0.442 292 D N 0.638 121.006 120.400 -0.053 0.000 2.084 292 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 292 D C 1.819 178.048 176.300 -0.117 0.000 0.990 292 D CA 1.347 55.317 54.000 -0.050 0.000 0.826 292 D CB 0.051 40.842 40.800 -0.014 0.000 0.971 292 D HN 0.102 nan 8.370 nan 0.000 0.453 293 M N 0.025 119.535 119.600 -0.149 0.000 2.159 293 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 293 M C 2.113 178.109 176.300 -0.505 0.000 1.063 293 M CA 1.234 56.356 55.300 -0.296 0.000 1.110 293 M CB -0.127 32.351 32.600 -0.202 0.000 1.374 293 M HN -0.092 nan 8.290 nan 0.000 0.411 294 K N 0.250 120.502 120.400 -0.247 0.000 2.103 294 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 294 K C 1.896 178.407 176.600 -0.148 0.000 1.048 294 K CA 1.165 57.378 56.287 -0.124 0.000 0.930 294 K CB -0.336 32.191 32.500 0.045 0.000 0.716 294 K HN 0.168 nan 8.250 nan 0.000 0.444 295 L N 1.625 122.768 121.223 -0.134 0.000 2.046 295 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 295 L C 1.204 178.000 176.870 -0.124 0.000 1.077 295 L CA 1.738 56.530 54.840 -0.079 0.000 0.747 295 L CB -0.360 41.666 42.059 -0.054 0.000 0.896 295 L HN 0.009 nan 8.230 nan 0.000 0.432 296 K N -0.803 119.434 120.400 -0.272 0.000 2.878 296 K HA 0.026 4.346 4.320 -0.000 0.000 0.242 296 K C -0.633 175.838 176.600 -0.215 0.000 0.985 296 K CA -0.070 56.065 56.287 -0.252 0.000 1.168 296 K CB -0.274 32.057 32.500 -0.282 0.000 0.993 296 K HN -0.011 nan 8.250 nan 0.000 0.476 319 S N 0.852 116.556 115.700 0.007 0.000 2.603 319 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 319 S C 1.678 176.279 174.600 0.003 0.000 0.972 319 S CA 0.823 59.026 58.200 0.005 0.000 0.935 319 S CB -0.680 62.524 63.200 0.006 0.000 0.769 319 S HN 0.761 nan 8.310 nan 0.000 0.536 320 R N 0.861 121.363 120.500 0.003 0.000 2.235 320 R HA 0.315 4.655 4.340 -0.000 0.000 0.213 320 R C 1.911 178.207 176.300 -0.006 0.000 1.059 320 R CA 0.920 57.020 56.100 0.001 0.000 0.997 320 R CB -0.577 29.727 30.300 0.005 0.000 0.884 320 R HN 0.391 nan 8.270 nan 0.000 0.462 321 A N 1.318 124.134 122.820 -0.007 0.000 2.238 321 A HA 0.251 4.571 4.320 -0.000 0.000 0.208 321 A C 0.678 178.249 177.584 -0.021 0.000 1.177 321 A CA -0.013 52.014 52.037 -0.016 0.000 0.804 321 A CB 0.074 19.066 19.000 -0.014 0.000 0.823 321 A HN 0.200 nan 8.150 nan 0.000 0.482 322 L N 1.426 122.642 121.223 -0.012 0.000 2.282 322 L HA 0.409 4.748 4.340 -0.000 0.000 0.288 322 L C 0.138 177.004 176.870 -0.005 0.000 1.033 322 L CA -0.500 54.333 54.840 -0.011 0.000 0.807 322 L CB 1.831 43.888 42.059 -0.004 0.000 1.209 322 L HN 0.283 nan 8.230 nan 0.000 0.423 323 S N 1.070 116.769 115.700 -0.002 0.000 2.532 323 S HA 0.343 4.813 4.470 -0.000 0.000 0.301 323 S C 0.486 175.109 174.600 0.038 0.000 1.083 323 S CA -0.975 57.238 58.200 0.022 0.000 1.025 323 S CB 1.845 65.061 63.200 0.027 0.000 1.056 323 S HN 0.740 nan 8.310 nan 0.000 0.494 324 K N 1.110 121.536 120.400 0.043 0.000 2.515 324 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 324 K C 1.152 177.755 176.600 0.005 0.000 1.038 324 K CA 0.628 56.926 56.287 0.018 0.000 0.967 324 K CB -0.448 32.056 32.500 0.008 0.000 0.780 324 K HN 0.545 nan 8.250 nan 0.000 0.483 325 F N 2.124 122.049 119.950 -0.042 0.000 2.113 325 F HA 0.121 4.647 4.527 -0.000 0.000 0.297 325 F C 0.810 176.581 175.800 -0.049 0.000 1.103 325 F CA 0.765 58.741 58.000 -0.041 0.000 1.248 325 F CB 0.336 39.298 39.000 -0.063 0.000 0.999 325 F HN -0.161 nan 8.300 nan 0.000 0.475 326 I N 1.337 121.979 120.570 0.120 0.000 2.306 326 I HA 0.108 4.278 4.170 -0.000 0.000 0.288 326 I C -0.753 175.368 176.117 0.007 0.000 1.036 326 I CA -0.770 60.549 61.300 0.032 0.000 1.221 326 I CB 0.561 38.484 38.000 -0.128 0.000 1.385 326 I HN -0.080 nan 8.210 nan 0.000 0.472 327 D N 9.970 130.371 120.400 0.001 0.000 2.363 327 D HA 0.065 4.705 4.640 -0.000 0.000 0.263 327 D C -1.243 175.060 176.300 0.004 0.000 1.258 327 D CA -1.942 52.054 54.000 -0.007 0.000 0.907 327 D CB 1.127 41.916 40.800 -0.018 0.000 1.107 327 D HN 0.315 nan 8.370 nan 0.000 0.495 328 P HA -0.071 nan 4.420 nan 0.000 0.242 328 P C 0.556 177.855 177.300 -0.002 0.000 1.197 328 P CA 0.384 63.485 63.100 0.002 0.000 0.765 328 P CB 0.150 31.850 31.700 0.001 0.000 0.936 329 S N -1.568 114.130 115.700 -0.005 0.000 2.556 329 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 329 S C 0.833 175.424 174.600 -0.015 0.000 0.970 329 S CA -0.521 57.675 58.200 -0.005 0.000 0.912 329 S CB -0.717 62.481 63.200 -0.003 0.000 0.790 329 S HN 0.048 nan 8.310 nan 0.000 0.504 330 L N 3.479 124.687 121.223 -0.025 0.000 2.578 330 L HA 0.155 4.495 4.340 -0.000 0.000 0.279 330 L C 0.792 177.610 176.870 -0.087 0.000 1.227 330 L CA 0.762 55.571 54.840 -0.050 0.000 0.900 330 L CB 0.562 42.587 42.059 -0.057 0.000 1.144 330 L HN 0.592 nan 8.230 nan 0.000 0.496 331 T N -0.972 113.528 114.554 -0.090 0.000 2.804 331 T HA 0.259 4.609 4.350 -0.000 0.000 0.290 331 T C 0.576 175.197 174.700 -0.132 0.000 1.099 331 T CA -0.730 61.308 62.100 -0.104 0.000 1.011 331 T CB 0.605 69.491 68.868 0.030 0.000 1.291 331 T HN 0.563 nan 8.240 nan 0.000 0.523 332 W N 0.911 122.218 121.300 0.012 0.000 2.342 332 W HA 0.062 4.721 4.660 -0.000 0.000 0.297 332 W C 2.458 178.979 176.519 0.003 0.000 1.213 332 W CA 0.634 57.983 57.345 0.007 0.000 1.251 332 W CB -0.132 29.331 29.460 0.005 0.000 1.136 332 W HN 0.531 nan 8.180 nan 0.000 0.526 333 K N 0.313 120.839 120.400 0.209 0.000 2.032 333 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 333 K C 1.388 178.032 176.600 0.074 0.000 1.048 333 K CA 1.709 58.070 56.287 0.123 0.000 0.927 333 K CB -1.057 31.496 32.500 0.088 0.000 0.712 333 K HN 0.243 nan 8.250 nan 0.000 0.441 334 D N 0.834 121.259 120.400 0.042 0.000 2.123 334 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 334 D C 1.915 178.220 176.300 0.009 0.000 0.992 334 D CA 0.852 54.859 54.000 0.011 0.000 0.833 334 D CB 0.013 40.804 40.800 -0.016 0.000 0.954 334 D HN 0.080 nan 8.370 nan 0.000 0.455 335 I N 1.486 122.062 120.570 0.010 0.000 2.252 335 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 335 I C 2.278 178.423 176.117 0.047 0.000 1.102 335 I CA 0.931 62.239 61.300 0.013 0.000 1.385 335 I CB -1.014 36.990 38.000 0.006 0.000 1.064 335 I HN 0.059 nan 8.210 nan 0.000 0.414 336 E N 0.696 120.945 120.200 0.083 0.000 2.085 336 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 336 E C 2.021 178.644 176.600 0.039 0.000 0.994 336 E CA 1.372 57.813 56.400 0.069 0.000 0.801 336 E CB -0.057 29.691 29.700 0.080 0.000 0.743 336 E HN 0.562 nan 8.360 nan 0.000 0.453 337 E N 0.676 120.895 120.200 0.032 0.000 2.107 337 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 337 E C 2.181 178.788 176.600 0.011 0.000 0.982 337 E CA 0.319 56.730 56.400 0.019 0.000 0.809 337 E CB -0.010 29.700 29.700 0.016 0.000 0.756 337 E HN 0.203 nan 8.360 nan 0.000 0.459 338 L N 1.291 122.519 121.223 0.009 0.000 2.131 338 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 338 L C 2.395 179.266 176.870 0.001 0.000 1.092 338 L CA 1.253 56.094 54.840 0.002 0.000 0.759 338 L CB -0.085 41.972 42.059 -0.003 0.000 0.903 338 L HN 0.057 nan 8.230 nan 0.000 0.435 339 K N 0.021 120.424 120.400 0.005 0.000 2.147 339 K HA -0.217 4.102 4.320 -0.000 0.000 0.205 339 K C 1.961 178.561 176.600 0.001 0.000 1.049 339 K CA 1.389 57.677 56.287 0.001 0.000 0.936 339 K CB 0.128 32.634 32.500 0.010 0.000 0.722 339 K HN 0.339 nan 8.250 nan 0.000 0.446 340 K N 0.044 120.446 120.400 0.004 0.000 2.243 340 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 340 K C 1.488 178.088 176.600 0.001 0.000 1.051 340 K CA 0.857 57.146 56.287 0.003 0.000 0.970 340 K CB 0.226 32.729 32.500 0.005 0.000 0.755 340 K HN 0.045 nan 8.250 nan 0.000 0.465 341 K N 0.252 120.652 120.400 0.000 0.000 2.487 341 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 341 K C 0.506 177.104 176.600 -0.003 0.000 1.027 341 K CA 0.411 56.697 56.287 -0.001 0.000 1.054 341 K CB 0.571 33.070 32.500 -0.002 0.000 0.824 341 K HN -0.060 nan 8.250 nan 0.000 0.510 342 T N -0.568 113.984 114.554 -0.003 0.000 2.868 342 T HA 0.260 4.609 4.350 -0.000 0.000 0.306 342 T C -0.508 174.189 174.700 -0.005 0.000 1.224 342 T CA -0.813 61.285 62.100 -0.004 0.000 1.012 342 T CB 1.506 70.372 68.868 -0.003 0.000 1.221 342 T HN -0.072 nan 8.240 nan 0.000 0.499 343 K N 1.610 122.008 120.400 -0.003 0.000 2.353 343 K HA 0.355 4.675 4.320 -0.000 0.000 0.195 343 K C 0.422 177.020 176.600 -0.003 0.000 1.031 343 K CA -0.084 56.202 56.287 -0.002 0.000 1.079 343 K CB 0.263 32.764 32.500 0.002 0.000 0.857 343 K HN 0.411 nan 8.250 nan 0.000 0.535 344 L N 3.120 124.341 121.223 -0.003 0.000 2.426 344 L HA 0.138 4.478 4.340 -0.000 0.000 0.271 344 L C -2.204 174.644 176.870 -0.036 0.000 1.169 344 L CA -1.990 52.847 54.840 -0.005 0.000 0.836 344 L CB -0.021 42.044 42.059 0.010 0.000 1.112 344 L HN -0.206 nan 8.230 nan 0.000 0.465 345 P HA 0.152 nan 4.420 nan 0.000 0.269 345 P C -0.740 176.458 177.300 -0.169 0.000 1.209 345 P CA 0.176 63.212 63.100 -0.106 0.000 0.776 345 P CB 0.587 32.212 31.700 -0.125 0.000 0.876 346 I N 2.071 122.537 120.570 -0.174 0.000 2.441 346 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 346 I C -0.530 175.406 176.117 -0.302 0.000 0.994 346 I CA -0.893 60.281 61.300 -0.210 0.000 1.144 346 I CB 1.927 39.859 38.000 -0.113 0.000 1.314 346 I HN -0.037 nan 8.210 nan 0.000 0.445 347 V N 7.044 126.678 119.914 -0.466 0.000 2.588 347 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 347 V C -0.067 175.826 176.094 -0.335 0.000 1.042 347 V CA -0.552 61.429 62.300 -0.531 0.000 0.877 347 V CB 2.252 33.355 31.823 -1.200 0.000 0.996 347 V HN 0.466 nan 8.190 nan 0.000 0.425 348 I N 4.637 125.110 120.570 -0.163 0.000 2.291 348 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 348 I C 0.399 176.498 176.117 -0.029 0.000 1.064 348 I CA -0.105 61.142 61.300 -0.088 0.000 1.269 348 I CB 0.652 38.622 38.000 -0.049 0.000 1.418 348 I HN 0.524 nan 8.210 nan 0.000 0.485 349 K N 5.878 126.273 120.400 -0.008 0.000 2.262 349 K HA 0.473 4.793 4.320 -0.000 0.000 0.282 349 K C 0.548 177.175 176.600 0.045 0.000 1.066 349 K CA -0.020 56.303 56.287 0.060 0.000 0.901 349 K CB 0.713 33.274 32.500 0.101 0.000 1.089 349 K HN 0.889 nan 8.250 nan 0.000 0.476 350 G N 2.421 111.265 108.800 0.072 0.000 2.148 350 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.120 350 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.120 350 G C -0.412 174.538 174.900 0.083 0.000 1.034 350 G CA -0.434 44.715 45.100 0.082 0.000 0.710 350 G HN 0.474 nan 8.290 nan 0.000 0.495 351 V N 0.484 120.452 119.914 0.090 0.000 2.614 351 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 351 V C 1.044 177.196 176.094 0.097 0.000 1.049 351 V CA 0.656 63.017 62.300 0.101 0.000 1.038 351 V CB 1.529 33.423 31.823 0.119 0.000 0.980 351 V HN 0.483 nan 8.190 nan 0.000 0.481 352 Q N 3.503 123.360 119.800 0.095 0.000 2.103 352 Q HA 0.289 4.629 4.340 -0.000 0.000 0.219 352 Q C 0.200 176.246 176.000 0.076 0.000 0.784 352 Q CA -0.211 55.642 55.803 0.083 0.000 1.014 352 Q CB 0.935 29.722 28.738 0.082 0.000 1.183 352 Q HN 0.820 nan 8.270 nan 0.000 0.469 353 R N -1.772 118.777 120.500 0.082 0.000 2.680 353 R HA 0.425 4.765 4.340 -0.000 0.000 0.269 353 R C -0.284 176.056 176.300 0.066 0.000 1.026 353 R CA -0.500 55.641 56.100 0.068 0.000 0.889 353 R CB 0.660 31.003 30.300 0.071 0.000 1.241 353 R HN -0.245 nan 8.270 nan 0.000 0.463 354 T N 1.304 115.886 114.554 0.047 0.000 2.788 354 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 354 T C 1.010 175.729 174.700 0.031 0.000 1.044 354 T CA 2.174 64.296 62.100 0.035 0.000 1.139 354 T CB -0.133 68.747 68.868 0.021 0.000 0.867 354 T HN 0.630 nan 8.240 nan 0.000 0.454 355 E N 1.229 121.447 120.200 0.030 0.000 2.130 355 E HA -0.133 4.216 4.350 -0.000 0.000 0.196 355 E C 1.945 178.553 176.600 0.012 0.000 0.998 355 E CA 1.186 57.592 56.400 0.010 0.000 0.806 355 E CB -0.190 29.519 29.700 0.016 0.000 0.738 355 E HN 0.397 nan 8.360 nan 0.000 0.459 356 D N -0.654 119.801 120.400 0.091 0.000 2.277 356 D HA -0.044 4.595 4.640 -0.000 0.000 0.208 356 D C 1.758 178.161 176.300 0.171 0.000 0.962 356 D CA 0.373 54.490 54.000 0.195 0.000 0.865 356 D CB 0.159 41.156 40.800 0.330 0.000 0.939 356 D HN 0.051 nan 8.370 nan 0.000 0.510 357 V N 0.986 120.959 119.914 0.098 0.000 2.379 357 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 357 V C 2.461 178.569 176.094 0.023 0.000 1.044 357 V CA 0.918 63.264 62.300 0.077 0.000 1.036 357 V CB -0.236 31.618 31.823 0.052 0.000 0.664 357 V HN 0.158 nan 8.190 nan 0.000 0.453 358 I N -0.249 120.311 120.570 -0.017 0.000 2.226 358 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 358 I C 2.535 178.573 176.117 -0.133 0.000 1.100 358 I CA 1.672 62.936 61.300 -0.061 0.000 1.374 358 I CB -0.420 37.542 38.000 -0.064 0.000 1.057 358 I HN 0.248 nan 8.210 nan 0.000 0.413 359 K N 0.855 121.113 120.400 -0.237 0.000 2.057 359 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 359 K C 2.307 178.666 176.600 -0.401 0.000 1.049 359 K CA 1.498 57.469 56.287 -0.527 0.000 0.931 359 K CB -0.296 31.527 32.500 -1.129 0.000 0.714 359 K HN 0.318 nan 8.250 nan 0.000 0.440 360 A N 1.545 124.302 122.820 -0.105 0.000 1.883 360 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 360 A C 2.387 179.993 177.584 0.037 0.000 1.186 360 A CA 2.008 54.135 52.037 0.149 0.000 0.624 360 A CB -0.830 18.309 19.000 0.232 0.000 0.822 360 A HN 0.349 nan 8.150 nan 0.000 0.444 361 A N -0.193 122.623 122.820 -0.006 0.000 1.933 361 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 361 A C 1.895 179.456 177.584 -0.037 0.000 1.175 361 A CA 1.681 53.707 52.037 -0.019 0.000 0.628 361 A CB -0.538 18.447 19.000 -0.025 0.000 0.814 361 A HN 0.671 nan 8.150 nan 0.000 0.444 362 E N -0.241 119.914 120.200 -0.075 0.000 2.152 362 E HA -0.104 4.245 4.350 -0.000 0.000 0.192 362 E C 1.709 178.272 176.600 -0.062 0.000 0.983 362 E CA 1.236 57.587 56.400 -0.082 0.000 0.818 362 E CB -0.332 29.294 29.700 -0.124 0.000 0.758 362 E HN 0.935 nan 8.360 nan 0.000 0.467 363 I N -3.015 117.527 120.570 -0.047 0.000 3.684 363 I HA 0.319 4.489 4.170 -0.000 0.000 0.304 363 I C 1.212 177.341 176.117 0.021 0.000 1.278 363 I CA 0.447 61.749 61.300 0.004 0.000 1.272 363 I CB 0.032 38.077 38.000 0.075 0.000 1.029 363 I HN 0.061 nan 8.210 nan 0.000 0.458 364 G N 2.030 110.834 108.800 0.007 0.000 2.143 364 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 364 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 364 G C 0.334 175.237 174.900 0.005 0.000 0.991 364 G CA 0.277 45.379 45.100 0.003 0.000 0.689 364 G HN 0.708 nan 8.290 nan 0.000 0.522 365 V N -2.366 117.559 119.914 0.019 0.000 3.503 365 V HA 0.694 4.814 4.120 -0.000 0.000 0.300 365 V C 1.524 177.598 176.094 -0.032 0.000 1.099 365 V CA 1.016 63.313 62.300 -0.006 0.000 1.117 365 V CB 1.011 32.838 31.823 0.006 0.000 1.122 365 V HN 0.308 nan 8.190 nan 0.000 0.476 366 S N 0.879 116.536 115.700 -0.072 0.000 2.436 366 S HA 0.406 4.876 4.470 -0.000 0.000 0.228 366 S C 0.699 175.258 174.600 -0.068 0.000 1.014 366 S CA 0.855 59.008 58.200 -0.078 0.000 0.950 366 S CB -0.136 62.995 63.200 -0.114 0.000 0.784 366 S HN 1.573 nan 8.310 nan 0.000 0.504 367 G N 0.101 108.853 108.800 -0.081 0.000 2.430 367 G HA2 0.486 4.445 3.960 -0.000 0.000 0.300 367 G HA3 0.486 4.445 3.960 -0.000 0.000 0.300 367 G C -1.566 173.322 174.900 -0.021 0.000 1.330 367 G CA -0.122 44.961 45.100 -0.028 0.000 0.813 367 G HN 0.609 nan 8.290 nan 0.000 0.487 368 V N -2.974 116.979 119.914 0.065 0.000 3.159 368 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 368 V C -0.964 175.254 176.094 0.206 0.000 1.190 368 V CA -0.847 61.503 62.300 0.083 0.000 1.037 368 V CB 1.434 33.313 31.823 0.093 0.000 1.060 368 V HN 1.945 nan 8.190 nan 0.000 0.437 369 V N 3.709 123.741 119.914 0.197 0.000 2.407 369 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 369 V C -0.758 175.453 176.094 0.195 0.000 1.018 369 V CA -0.642 61.833 62.300 0.292 0.000 0.842 369 V CB 1.205 33.236 31.823 0.348 0.000 0.996 369 V HN 0.913 nan 8.190 nan 0.000 0.426 370 L N 6.425 127.759 121.223 0.186 0.000 2.565 370 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 370 L C 0.442 177.393 176.870 0.136 0.000 1.137 370 L CA 1.205 56.126 54.840 0.135 0.000 0.915 370 L CB 0.176 42.304 42.059 0.115 0.000 1.232 370 L HN 0.972 nan 8.230 nan 0.000 0.473 371 S N 3.270 119.038 115.700 0.114 0.000 2.588 371 S HA 0.536 5.006 4.470 -0.000 0.000 0.269 371 S C -0.314 174.345 174.600 0.098 0.000 1.157 371 S CA -0.670 57.592 58.200 0.103 0.000 0.824 371 S CB 1.187 64.443 63.200 0.093 0.000 1.126 371 S HN 0.746 nan 8.310 nan 0.000 0.464 372 N N 1.506 120.266 118.700 0.100 0.000 2.377 372 N HA 0.135 4.875 4.740 -0.000 0.000 0.259 372 N C -0.203 175.415 175.510 0.180 0.000 1.332 372 N CA -0.472 52.650 53.050 0.120 0.000 0.877 372 N CB -0.004 38.537 38.487 0.091 0.000 1.299 372 N HN 0.759 nan 8.380 nan 0.000 0.501 373 H N 1.142 120.235 119.070 0.037 0.000 2.886 373 H HA -0.131 4.424 4.556 -0.000 0.000 0.294 373 H C 1.064 176.382 175.328 -0.018 0.000 1.246 373 H CA 1.143 57.200 56.048 0.014 0.000 1.142 373 H CB -1.437 28.337 29.762 0.020 0.000 1.358 373 H HN 0.759 nan 8.280 nan 0.000 0.406 374 G N -0.551 108.291 108.800 0.070 0.000 2.305 374 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.287 374 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.287 374 G C 1.376 176.304 174.900 0.046 0.000 1.036 374 G CA 1.365 46.497 45.100 0.054 0.000 0.887 374 G HN 1.721 nan 8.290 nan 0.000 0.505 375 G N -1.321 107.525 108.800 0.077 0.000 2.168 375 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 375 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 375 G C 0.924 175.812 174.900 -0.019 0.000 0.997 375 G CA 1.198 46.327 45.100 0.048 0.000 0.708 375 G HN 1.012 nan 8.290 nan 0.000 0.520 376 R N -1.006 119.487 120.500 -0.013 0.000 2.334 376 R HA 0.209 4.549 4.340 -0.000 0.000 0.216 376 R C 1.978 178.226 176.300 -0.087 0.000 0.905 376 R CA 0.568 56.625 56.100 -0.072 0.000 1.064 376 R CB 0.095 30.353 30.300 -0.069 0.000 1.046 376 R HN 0.406 nan 8.270 nan 0.000 0.508 377 Q N 0.002 119.780 119.800 -0.037 0.000 2.653 377 Q HA 0.212 4.552 4.340 -0.000 0.000 0.212 377 Q C 0.212 176.212 176.000 0.000 0.000 0.951 377 Q CA -0.232 55.545 55.803 -0.043 0.000 0.535 377 Q CB -0.191 28.532 28.738 -0.025 0.000 3.737 377 Q HN 0.132 nan 8.270 nan 0.000 0.401 378 L N 3.341 124.582 121.223 0.031 0.000 2.313 378 L HA 0.141 4.481 4.340 -0.000 0.000 0.282 378 L C -0.543 176.362 176.870 0.059 0.000 1.092 378 L CA -0.126 54.746 54.840 0.053 0.000 0.831 378 L CB 0.584 42.685 42.059 0.070 0.000 1.159 378 L HN 0.313 nan 8.230 nan 0.000 0.442 379 D N 3.836 124.281 120.400 0.075 0.000 2.350 379 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 379 D C 0.024 176.426 176.300 0.171 0.000 1.119 379 D CA 0.455 54.480 54.000 0.043 0.000 0.886 379 D CB 0.498 41.333 40.800 0.058 0.000 1.195 379 D HN 0.438 nan 8.370 nan 0.000 0.437 380 F N 0.130 120.101 119.950 0.034 0.000 2.599 380 F HA -0.229 4.298 4.527 -0.000 0.000 0.287 380 F C 0.638 176.456 175.800 0.031 0.000 0.685 380 F CA 0.395 58.413 58.000 0.030 0.000 1.610 380 F CB -1.681 37.333 39.000 0.024 0.000 1.930 380 F HN 0.227 nan 8.300 nan 0.000 0.333 381 S N 0.299 116.054 115.700 0.092 0.000 2.601 381 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 381 S C 0.684 175.316 174.600 0.054 0.000 1.305 381 S CA -0.501 57.750 58.200 0.084 0.000 1.022 381 S CB 0.874 64.115 63.200 0.069 0.000 0.940 381 S HN 0.293 nan 8.310 nan 0.000 0.525 382 R N 1.555 122.089 120.500 0.056 0.000 2.649 382 R HA 0.558 4.898 4.340 -0.000 0.000 0.270 382 R C 0.162 176.469 176.300 0.012 0.000 1.105 382 R CA -0.138 55.981 56.100 0.032 0.000 1.193 382 R CB 0.192 30.512 30.300 0.032 0.000 1.120 382 R HN 0.691 nan 8.270 nan 0.000 0.561 383 A N 2.419 125.229 122.820 -0.015 0.000 2.522 383 A HA 0.153 4.473 4.320 -0.000 0.000 0.256 383 A C -1.654 175.906 177.584 -0.039 0.000 1.086 383 A CA -1.115 50.899 52.037 -0.038 0.000 0.763 383 A CB -0.101 18.841 19.000 -0.096 0.000 1.024 383 A HN 0.536 nan 8.150 nan 0.000 0.502 384 P HA -0.199 nan 4.420 nan 0.000 0.217 384 P C 1.390 178.668 177.300 -0.037 0.000 1.148 384 P CA 0.916 64.025 63.100 0.016 0.000 0.828 384 P CB 0.091 31.835 31.700 0.073 0.000 0.783 385 I N -0.180 120.296 120.570 -0.156 0.000 2.361 385 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 385 I C 2.110 178.127 176.117 -0.167 0.000 1.133 385 I CA 1.641 62.786 61.300 -0.258 0.000 1.413 385 I CB -0.523 37.017 38.000 -0.768 0.000 1.073 385 I HN -0.069 nan 8.210 nan 0.000 0.424 386 E N -0.354 119.762 120.200 -0.140 0.000 2.072 386 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 386 E C 2.166 178.744 176.600 -0.037 0.000 0.982 386 E CA 1.326 57.677 56.400 -0.082 0.000 0.803 386 E CB 0.062 29.723 29.700 -0.065 0.000 0.755 386 E HN 0.375 nan 8.360 nan 0.000 0.453 387 V N 1.435 121.337 119.914 -0.021 0.000 2.427 387 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 387 V C 2.387 178.485 176.094 0.008 0.000 1.051 387 V CA 1.293 63.597 62.300 0.006 0.000 1.048 387 V CB -0.432 31.406 31.823 0.025 0.000 0.666 387 V HN 0.329 nan 8.190 nan 0.000 0.456 388 L N 1.147 122.371 121.223 0.002 0.000 2.046 388 L HA -0.054 4.285 4.340 -0.000 0.000 0.208 388 L C 2.471 179.343 176.870 0.002 0.000 1.077 388 L CA 2.347 57.193 54.840 0.011 0.000 0.747 388 L CB -0.928 41.141 42.059 0.017 0.000 0.896 388 L HN 0.203 nan 8.230 nan 0.000 0.432 389 A N -0.884 121.929 122.820 -0.012 0.000 1.940 389 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 389 A C 2.355 179.938 177.584 -0.002 0.000 1.176 389 A CA 1.911 53.943 52.037 -0.008 0.000 0.631 389 A CB -0.705 18.282 19.000 -0.021 0.000 0.814 389 A HN 0.661 nan 8.150 nan 0.000 0.446 390 E N -1.019 119.180 120.200 -0.001 0.000 2.112 390 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 390 E C 1.868 178.472 176.600 0.006 0.000 0.979 390 E CA 1.382 57.784 56.400 0.003 0.000 0.814 390 E CB -0.052 29.651 29.700 0.005 0.000 0.762 390 E HN 0.530 nan 8.360 nan 0.000 0.460 391 T N 1.327 115.886 114.554 0.009 0.000 2.732 391 T HA -0.113 4.236 4.350 -0.000 0.000 0.261 391 T C 1.838 176.541 174.700 0.005 0.000 1.040 391 T CA 1.316 63.422 62.100 0.010 0.000 1.145 391 T CB -0.060 68.818 68.868 0.018 0.000 0.866 391 T HN 0.151 nan 8.240 nan 0.000 0.427 392 M N 0.738 120.340 119.600 0.005 0.000 2.108 392 M HA -0.022 4.457 4.480 -0.000 0.000 0.261 392 M C -0.716 175.585 176.300 0.001 0.000 1.066 392 M CA 1.471 56.772 55.300 0.001 0.000 1.107 392 M CB -2.587 30.014 32.600 0.002 0.000 1.356 392 M HN 0.154 nan 8.290 nan 0.000 0.406 393 P HA -0.039 nan 4.420 nan 0.000 0.218 393 P C 1.839 179.139 177.300 -0.000 0.000 1.149 393 P CA 1.073 64.174 63.100 0.002 0.000 0.817 393 P CB -0.105 31.597 31.700 0.004 0.000 0.785 394 I N -1.400 119.170 120.570 -0.001 0.000 2.315 394 I HA -0.197 3.972 4.170 -0.000 0.000 0.248 394 I C 2.163 178.276 176.117 -0.006 0.000 1.117 394 I CA 1.112 62.410 61.300 -0.003 0.000 1.404 394 I CB -0.491 37.508 38.000 -0.002 0.000 1.071 394 I HN -0.088 nan 8.210 nan 0.000 0.419 395 L N 0.292 121.512 121.223 -0.006 0.000 2.046 395 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 395 L C 2.515 179.379 176.870 -0.010 0.000 1.077 395 L CA 1.507 56.341 54.840 -0.010 0.000 0.747 395 L CB -0.584 41.469 42.059 -0.010 0.000 0.896 395 L HN 0.283 nan 8.230 nan 0.000 0.432 396 E N -0.150 120.046 120.200 -0.007 0.000 2.051 396 E HA -0.271 4.078 4.350 -0.000 0.000 0.192 396 E C 2.207 178.802 176.600 -0.007 0.000 0.991 396 E CA 1.306 57.702 56.400 -0.007 0.000 0.799 396 E CB -0.128 29.570 29.700 -0.004 0.000 0.748 396 E HN 0.572 nan 8.360 nan 0.000 0.449 397 Q N 0.189 119.986 119.800 -0.007 0.000 2.135 397 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 397 Q C 1.701 177.695 176.000 -0.010 0.000 0.981 397 Q CA 0.957 56.756 55.803 -0.007 0.000 0.856 397 Q CB 0.003 28.738 28.738 -0.006 0.000 0.902 397 Q HN 0.043 nan 8.270 nan 0.000 0.425 398 R N 0.812 121.304 120.500 -0.013 0.000 2.320 398 R HA 0.048 4.388 4.340 -0.000 0.000 0.211 398 R C 0.048 176.337 176.300 -0.017 0.000 0.931 398 R CA 0.089 56.179 56.100 -0.017 0.000 1.071 398 R CB -0.610 29.677 30.300 -0.021 0.000 1.025 398 R HN 0.270 nan 8.270 nan 0.000 0.495 399 N N 0.504 119.196 118.700 -0.014 0.000 2.756 399 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 399 N C -0.442 175.059 175.510 -0.016 0.000 1.062 399 N CA 0.418 53.460 53.050 -0.013 0.000 0.696 399 N CB -1.163 37.316 38.487 -0.014 0.000 0.946 399 N HN 0.346 nan 8.380 nan 0.000 0.548 400 L N -1.016 120.197 121.223 -0.016 0.000 3.184 400 L HA 0.194 4.534 4.340 -0.000 0.000 0.283 400 L C 0.837 177.697 176.870 -0.017 0.000 1.218 400 L CA -0.514 54.315 54.840 -0.018 0.000 1.028 400 L CB 0.226 42.273 42.059 -0.022 0.000 1.400 400 L HN 0.154 nan 8.230 nan 0.000 0.591 401 K N 1.707 122.099 120.400 -0.014 0.000 2.491 401 K HA -0.111 4.209 4.320 -0.000 0.000 0.279 401 K C 0.054 176.645 176.600 -0.015 0.000 1.026 401 K CA 0.723 57.002 56.287 -0.013 0.000 1.070 401 K CB 0.287 32.782 32.500 -0.009 0.000 0.887 401 K HN 0.162 nan 8.250 nan 0.000 0.481 402 D N 1.666 122.054 120.400 -0.020 0.000 2.978 402 D HA -0.219 4.420 4.640 -0.000 0.000 0.205 402 D C 0.695 176.981 176.300 -0.023 0.000 1.093 402 D CA 1.521 55.507 54.000 -0.023 0.000 1.006 402 D CB -0.538 40.252 40.800 -0.016 0.000 1.116 402 D HN 0.728 nan 8.370 nan 0.000 0.419 403 K N -0.329 120.058 120.400 -0.022 0.000 2.288 403 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 403 K C 0.502 177.088 176.600 -0.024 0.000 1.048 403 K CA 0.636 56.911 56.287 -0.020 0.000 0.956 403 K CB 0.257 32.745 32.500 -0.019 0.000 0.746 403 K HN 0.048 nan 8.250 nan 0.000 0.461 404 L N 0.656 121.861 121.223 -0.030 0.000 2.354 404 L HA 0.367 4.707 4.340 -0.000 0.000 0.264 404 L C -1.319 175.512 176.870 -0.065 0.000 1.008 404 L CA -0.566 54.252 54.840 -0.036 0.000 0.819 404 L CB 2.177 44.222 42.059 -0.023 0.000 1.339 404 L HN -0.040 nan 8.230 nan 0.000 0.420 405 E N 1.461 121.609 120.200 -0.086 0.000 2.133 405 E HA 0.500 4.850 4.350 -0.000 0.000 0.274 405 E C -1.392 175.053 176.600 -0.258 0.000 0.930 405 E CA -0.559 55.723 56.400 -0.196 0.000 0.770 405 E CB 1.819 31.417 29.700 -0.170 0.000 1.104 405 E HN 0.305 nan 8.360 nan 0.000 0.403 406 V N 5.145 124.863 119.914 -0.326 0.000 2.370 406 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 406 V C -0.528 175.378 176.094 -0.314 0.000 1.023 406 V CA -0.561 61.620 62.300 -0.199 0.000 0.857 406 V CB 0.217 31.997 31.823 -0.072 0.000 0.985 406 V HN 0.518 nan 8.190 nan 0.000 0.443 407 F N 3.685 123.706 119.950 0.119 0.000 2.523 407 F HA 0.839 5.365 4.527 -0.000 0.000 0.329 407 F C 0.208 176.130 175.800 0.203 0.000 1.061 407 F CA -0.826 57.304 58.000 0.216 0.000 0.967 407 F CB 2.137 41.325 39.000 0.314 0.000 1.218 407 F HN 0.408 nan 8.300 nan 0.000 0.480 408 V N -0.973 119.194 119.914 0.422 0.000 3.007 408 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 408 V C -1.646 174.599 176.094 0.251 0.000 1.120 408 V CA -0.733 61.737 62.300 0.282 0.000 0.980 408 V CB 1.907 33.861 31.823 0.218 0.000 1.033 408 V HN 0.816 nan 8.190 nan 0.000 0.429 409 D N 0.296 120.807 120.400 0.185 0.000 2.664 409 D HA 0.799 5.439 4.640 -0.000 0.000 0.292 409 D C -0.058 176.314 176.300 0.119 0.000 1.214 409 D CA -0.148 53.917 54.000 0.109 0.000 0.932 409 D CB 1.337 42.174 40.800 0.062 0.000 1.420 409 D HN 2.254 nan 8.370 nan 0.000 0.471 410 G N -1.647 107.203 108.800 0.083 0.000 3.445 410 G HA2 0.456 4.415 3.960 -0.000 0.000 0.686 410 G HA3 0.456 4.415 3.960 -0.000 0.000 0.686 410 G C 0.800 175.799 174.900 0.164 0.000 1.113 410 G CA 0.377 45.547 45.100 0.116 0.000 0.974 410 G HN 1.849 nan 8.290 nan 0.000 0.492 411 G N -0.585 108.291 108.800 0.127 0.000 2.187 411 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.261 411 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.261 411 G C 0.703 175.670 174.900 0.111 0.000 1.000 411 G CA 0.910 46.098 45.100 0.146 0.000 0.718 411 G HN 1.917 nan 8.290 nan 0.000 0.519 412 V N 0.791 120.681 119.914 -0.041 0.000 2.455 412 V HA 0.479 4.599 4.120 -0.000 0.000 0.273 412 V C 1.227 177.190 176.094 -0.219 0.000 1.045 412 V CA 0.009 62.174 62.300 -0.226 0.000 0.976 412 V CB 1.344 33.027 31.823 -0.233 0.000 0.993 412 V HN 0.363 nan 8.190 nan 0.000 0.475 413 R N 3.215 123.590 120.500 -0.208 0.000 2.556 413 R HA 0.324 4.664 4.340 -0.000 0.000 0.276 413 R C 0.287 176.400 176.300 -0.313 0.000 0.931 413 R CA -0.171 55.741 56.100 -0.313 0.000 1.061 413 R CB 0.775 30.855 30.300 -0.366 0.000 1.432 413 R HN 0.443 nan 8.270 nan 0.000 0.547 414 R N -0.644 119.741 120.500 -0.192 0.000 2.807 414 R HA 0.415 4.754 4.340 -0.000 0.000 0.276 414 R C 0.947 177.165 176.300 -0.138 0.000 0.979 414 R CA -0.256 55.762 56.100 -0.138 0.000 0.928 414 R CB 1.380 31.668 30.300 -0.019 0.000 1.191 414 R HN 0.069 nan 8.270 nan 0.000 0.471 415 G N 0.188 108.926 108.800 -0.104 0.000 2.469 415 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 415 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 415 G C 1.210 176.110 174.900 0.001 0.000 1.150 415 G CA 1.760 46.821 45.100 -0.065 0.000 0.763 415 G HN 0.690 nan 8.290 nan 0.000 0.561 416 T N -0.980 113.603 114.554 0.048 0.000 2.881 416 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 416 T C 1.748 176.533 174.700 0.143 0.000 1.068 416 T CA 1.625 63.842 62.100 0.195 0.000 1.131 416 T CB -0.215 68.826 68.868 0.288 0.000 0.871 416 T HN 0.193 nan 8.240 nan 0.000 0.479 417 D N 1.467 121.835 120.400 -0.052 0.000 2.084 417 D HA -0.058 4.582 4.640 -0.000 0.000 0.194 417 D C 2.414 178.643 176.300 -0.119 0.000 0.990 417 D CA 1.032 54.851 54.000 -0.302 0.000 0.826 417 D CB -0.586 39.779 40.800 -0.725 0.000 0.971 417 D HN 0.336 nan 8.370 nan 0.000 0.453 418 V N 1.550 121.417 119.914 -0.077 0.000 2.255 418 V HA -0.252 3.867 4.120 -0.000 0.000 0.247 418 V C 2.759 178.934 176.094 0.134 0.000 1.051 418 V CA 1.328 63.653 62.300 0.041 0.000 1.018 418 V CB -0.701 31.143 31.823 0.035 0.000 0.641 418 V HN 0.180 nan 8.190 nan 0.000 0.445 419 L N -0.524 120.786 121.223 0.145 0.000 2.042 419 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 419 L C 2.623 179.644 176.870 0.251 0.000 1.076 419 L CA 1.882 56.828 54.840 0.176 0.000 0.749 419 L CB -0.706 41.436 42.059 0.138 0.000 0.893 419 L HN 0.320 nan 8.230 nan 0.000 0.432 420 K N 0.134 120.725 120.400 0.318 0.000 2.026 420 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 420 K C 2.289 179.029 176.600 0.232 0.000 1.048 420 K CA 1.456 57.915 56.287 0.287 0.000 0.929 420 K CB -0.411 32.239 32.500 0.250 0.000 0.713 420 K HN 0.286 nan 8.250 nan 0.000 0.439 421 A N 1.596 124.586 122.820 0.283 0.000 1.917 421 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 421 A C 2.186 179.862 177.584 0.154 0.000 1.182 421 A CA 1.494 53.668 52.037 0.229 0.000 0.633 421 A CB -0.800 18.367 19.000 0.279 0.000 0.819 421 A HN 0.178 nan 8.150 nan 0.000 0.448 422 L N -0.979 120.335 121.223 0.152 0.000 2.046 422 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 422 L C 2.692 179.620 176.870 0.096 0.000 1.077 422 L CA 1.302 56.210 54.840 0.114 0.000 0.747 422 L CB -0.795 41.332 42.059 0.113 0.000 0.896 422 L HN 0.473 nan 8.230 nan 0.000 0.432 423 C N -0.122 119.248 119.300 0.117 0.000 2.422 423 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 423 C C 2.523 177.561 174.990 0.081 0.000 1.305 423 C CA 0.464 59.544 59.018 0.103 0.000 1.757 423 C CB -0.820 27.006 27.740 0.144 0.000 1.962 423 C HN 0.431 nan 8.230 nan 0.000 0.499 424 L N 0.303 121.574 121.223 0.080 0.000 2.599 424 L HA 0.186 4.526 4.340 -0.000 0.000 0.230 424 L C 1.822 178.715 176.870 0.037 0.000 1.141 424 L CA 1.030 55.902 54.840 0.053 0.000 0.877 424 L CB -0.408 41.677 42.059 0.045 0.000 1.009 424 L HN 0.563 nan 8.230 nan 0.000 0.447 425 G N -0.555 108.267 108.800 0.037 0.000 2.168 425 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.197 425 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.197 425 G C 0.330 175.223 174.900 -0.011 0.000 0.997 425 G CA -0.186 44.922 45.100 0.012 0.000 0.658 425 G HN 0.413 nan 8.290 nan 0.000 0.513 426 A N -0.110 122.718 122.820 0.013 0.000 2.425 426 A HA 0.704 5.024 4.320 -0.000 0.000 0.249 426 A C 1.226 178.771 177.584 -0.064 0.000 1.084 426 A CA 1.277 53.307 52.037 -0.013 0.000 0.781 426 A CB 0.658 19.707 19.000 0.081 0.000 1.019 426 A HN 0.379 nan 8.150 nan 0.000 0.490 427 K N 1.222 121.469 120.400 -0.256 0.000 2.186 427 K HA 0.201 4.521 4.320 -0.000 0.000 0.202 427 K C 0.735 177.307 176.600 -0.046 0.000 1.052 427 K CA 1.349 57.467 56.287 -0.281 0.000 0.965 427 K CB 0.145 32.254 32.500 -0.651 0.000 0.746 427 K HN 0.943 nan 8.250 nan 0.000 0.457 428 G N -1.197 107.659 108.800 0.093 0.000 2.698 428 G HA2 0.496 4.456 3.960 -0.000 0.000 0.293 428 G HA3 0.496 4.456 3.960 -0.000 0.000 0.293 428 G C -1.849 173.468 174.900 0.695 0.000 1.437 428 G CA -0.671 44.806 45.100 0.629 0.000 0.852 428 G HN -0.106 nan 8.290 nan 0.000 0.499 429 V N 0.416 120.637 119.914 0.511 0.000 2.444 429 V HA 0.785 4.904 4.120 -0.000 0.000 0.294 429 V C 0.779 176.755 176.094 -0.196 0.000 1.022 429 V CA -0.245 62.203 62.300 0.245 0.000 0.850 429 V CB 1.394 33.324 31.823 0.179 0.000 0.992 429 V HN 1.101 nan 8.190 nan 0.000 0.426 430 G N 3.849 112.332 108.800 -0.527 0.000 2.412 430 G HA2 0.719 4.679 3.960 -0.000 0.000 0.318 430 G HA3 0.719 4.679 3.960 -0.000 0.000 0.318 430 G C -1.367 173.321 174.900 -0.354 0.000 1.146 430 G CA -0.479 43.980 45.100 -1.069 0.000 0.882 430 G HN 0.471 nan 8.290 nan 0.000 0.501 431 L N 0.767 121.862 121.223 -0.213 0.000 2.410 431 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 431 L C 0.994 177.853 176.870 -0.018 0.000 0.983 431 L CA -0.182 54.595 54.840 -0.105 0.000 0.822 431 L CB 2.168 44.117 42.059 -0.184 0.000 1.285 431 L HN 0.714 nan 8.230 nan 0.000 0.409 432 G N 1.146 109.879 108.800 -0.111 0.000 2.571 432 G HA2 0.093 4.053 3.960 -0.000 0.000 0.225 432 G HA3 0.093 4.053 3.960 -0.000 0.000 0.225 432 G C 1.233 175.977 174.900 -0.260 0.000 1.731 432 G CA -0.092 44.923 45.100 -0.141 0.000 0.858 432 G HN 0.527 nan 8.290 nan 0.000 0.611 433 R N 1.229 121.510 120.500 -0.365 0.000 2.113 433 R HA -0.132 4.208 4.340 -0.000 0.000 0.244 433 R C 0.004 175.849 176.300 -0.758 0.000 1.142 433 R CA 2.133 57.826 56.100 -0.678 0.000 0.953 433 R CB -1.343 28.627 30.300 -0.549 0.000 0.860 433 R HN 0.306 nan 8.270 nan 0.000 0.438 434 P HA -0.192 nan 4.420 nan 0.000 0.216 434 P C 0.930 177.981 177.300 -0.414 0.000 1.157 434 P CA 1.553 64.442 63.100 -0.353 0.000 0.880 434 P CB -0.132 31.250 31.700 -0.529 0.000 0.791 435 F N -1.524 118.273 119.950 -0.254 0.000 2.186 435 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 435 F C 2.419 178.050 175.800 -0.283 0.000 1.090 435 F CA 0.634 58.483 58.000 -0.251 0.000 1.307 435 F CB -0.922 37.959 39.000 -0.199 0.000 1.019 435 F HN -0.190 nan 8.300 nan 0.000 0.489 436 L N -0.902 120.181 121.223 -0.232 0.000 2.013 436 L HA -0.295 4.044 4.340 -0.000 0.000 0.212 436 L C 2.436 179.210 176.870 -0.160 0.000 1.073 436 L CA 1.442 56.068 54.840 -0.357 0.000 0.753 436 L CB -0.569 41.036 42.059 -0.756 0.000 0.890 436 L HN 0.163 nan 8.230 nan 0.000 0.432 437 Y N -0.712 119.560 120.300 -0.046 0.000 2.200 437 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 437 Y C 2.564 178.447 175.900 -0.029 0.000 1.137 437 Y CA 0.653 58.793 58.100 0.067 0.000 1.163 437 Y CB -1.262 37.294 38.460 0.160 0.000 0.988 437 Y HN 0.160 nan 8.280 nan 0.000 0.518 438 A N 0.261 122.990 122.820 -0.151 0.000 1.877 438 A HA -0.241 4.078 4.320 -0.000 0.000 0.216 438 A C 2.289 179.787 177.584 -0.142 0.000 1.186 438 A CA 1.821 53.505 52.037 -0.588 0.000 0.620 438 A CB -1.032 17.334 19.000 -1.056 0.000 0.822 438 A HN 0.586 nan 8.150 nan 0.000 0.443 439 N N -0.258 118.405 118.700 -0.063 0.000 2.166 439 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 439 N C 1.743 177.289 175.510 0.059 0.000 1.019 439 N CA 1.575 54.628 53.050 0.006 0.000 0.856 439 N CB -0.022 38.462 38.487 -0.006 0.000 0.993 439 N HN 0.423 nan 8.380 nan 0.000 0.426 440 S N -0.225 115.538 115.700 0.106 0.000 2.383 440 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 440 S C 2.130 176.776 174.600 0.077 0.000 1.026 440 S CA 0.749 59.036 58.200 0.146 0.000 0.981 440 S CB -0.104 63.264 63.200 0.280 0.000 0.818 440 S HN 0.520 nan 8.310 nan 0.000 0.472 441 C N -0.781 118.559 119.300 0.066 0.000 2.527 441 C HA 0.246 4.705 4.460 -0.000 0.000 0.280 441 C C 1.531 176.345 174.990 -0.292 0.000 1.353 441 C CA -0.067 58.887 59.018 -0.107 0.000 1.749 441 C CB -0.916 26.791 27.740 -0.053 0.000 2.088 441 C HN 0.623 nan 8.230 nan 0.000 0.508 442 Y N 0.410 120.756 120.300 0.076 0.000 2.563 442 Y HA 0.405 4.955 4.550 -0.000 0.000 0.250 442 Y C 1.565 177.488 175.900 0.038 0.000 1.126 442 Y CA 0.534 58.680 58.100 0.076 0.000 1.231 442 Y CB -0.272 38.271 38.460 0.138 0.000 1.288 442 Y HN 0.373 nan 8.280 nan 0.000 0.537 443 G N 1.737 110.612 108.800 0.125 0.000 2.601 443 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.261 443 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.261 443 G C 1.157 176.095 174.900 0.063 0.000 1.289 443 G CA 0.406 45.552 45.100 0.077 0.000 0.920 443 G HN 0.451 nan 8.290 nan 0.000 0.571 444 R N -0.074 120.451 120.500 0.042 0.000 2.103 444 R HA -0.142 4.197 4.340 -0.000 0.000 0.242 444 R C 1.988 178.309 176.300 0.034 0.000 1.142 444 R CA 2.011 58.124 56.100 0.022 0.000 0.960 444 R CB -0.657 29.650 30.300 0.012 0.000 0.858 444 R HN 0.500 nan 8.270 nan 0.000 0.439 445 N N 0.724 119.462 118.700 0.064 0.000 2.244 445 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 445 N C 1.985 177.540 175.510 0.075 0.000 1.016 445 N CA 1.491 54.582 53.050 0.069 0.000 0.866 445 N CB -0.386 38.153 38.487 0.086 0.000 0.980 445 N HN 0.514 nan 8.380 nan 0.000 0.430 446 G N 1.209 110.073 108.800 0.106 0.000 2.421 446 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 446 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 446 G C 1.755 176.608 174.900 -0.079 0.000 1.171 446 G CA 0.621 45.748 45.100 0.044 0.000 0.775 446 G HN 0.163 nan 8.290 nan 0.000 0.543 447 V N 0.700 120.594 119.914 -0.034 0.000 2.287 447 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 447 V C 2.619 178.752 176.094 0.064 0.000 1.053 447 V CA 2.287 64.597 62.300 0.015 0.000 1.027 447 V CB -0.386 31.419 31.823 -0.030 0.000 0.646 447 V HN 0.543 nan 8.190 nan 0.000 0.447 448 E N -0.179 120.046 120.200 0.042 0.000 2.077 448 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 448 E C 2.341 179.004 176.600 0.104 0.000 0.989 448 E CA 1.092 57.526 56.400 0.057 0.000 0.800 448 E CB -0.020 29.701 29.700 0.035 0.000 0.746 448 E HN 0.284 nan 8.360 nan 0.000 0.452 449 K N 0.630 121.101 120.400 0.118 0.000 2.026 449 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 449 K C 1.942 178.686 176.600 0.241 0.000 1.048 449 K CA 1.298 57.686 56.287 0.168 0.000 0.929 449 K CB -0.644 31.992 32.500 0.227 0.000 0.713 449 K HN 0.179 nan 8.250 nan 0.000 0.439 450 A N 1.319 124.310 122.820 0.285 0.000 1.883 450 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 450 A C 2.395 180.142 177.584 0.273 0.000 1.186 450 A CA 1.764 53.978 52.037 0.295 0.000 0.624 450 A CB -0.675 18.401 19.000 0.127 0.000 0.822 450 A HN 0.329 nan 8.150 nan 0.000 0.444 451 I N -0.544 120.249 120.570 0.372 0.000 2.208 451 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 451 I C 2.536 178.831 176.117 0.297 0.000 1.097 451 I CA 1.856 63.406 61.300 0.417 0.000 1.363 451 I CB -0.481 37.685 38.000 0.277 0.000 1.051 451 I HN 0.468 nan 8.210 nan 0.000 0.413 452 E N 0.762 121.074 120.200 0.187 0.000 2.072 452 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 452 E C 2.294 178.954 176.600 0.099 0.000 0.985 452 E CA 1.150 57.628 56.400 0.129 0.000 0.801 452 E CB -0.031 29.721 29.700 0.086 0.000 0.750 452 E HN 0.488 nan 8.360 nan 0.000 0.452 453 I N 0.597 121.215 120.570 0.081 0.000 2.179 453 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 453 I C 2.395 178.502 176.117 -0.017 0.000 1.088 453 I CA 0.655 61.967 61.300 0.019 0.000 1.357 453 I CB -0.099 37.904 38.000 0.004 0.000 1.051 453 I HN 0.144 nan 8.210 nan 0.000 0.409 454 L N 0.880 122.072 121.223 -0.052 0.000 2.056 454 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 454 L C 2.636 179.502 176.870 -0.007 0.000 1.078 454 L CA 1.645 56.375 54.840 -0.184 0.000 0.749 454 L CB -0.723 40.984 42.059 -0.587 0.000 0.901 454 L HN 0.099 nan 8.230 nan 0.000 0.433 455 R N -0.454 120.158 120.500 0.186 0.000 2.080 455 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 455 R C 1.794 178.167 176.300 0.120 0.000 1.137 455 R CA 2.125 58.379 56.100 0.255 0.000 0.943 455 R CB -0.390 30.047 30.300 0.229 0.000 0.846 455 R HN 0.406 nan 8.270 nan 0.000 0.431 456 D N 0.284 120.728 120.400 0.072 0.000 2.144 456 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 456 D C 1.774 178.084 176.300 0.018 0.000 0.978 456 D CA 1.114 55.137 54.000 0.038 0.000 0.833 456 D CB -0.201 40.613 40.800 0.023 0.000 0.961 456 D HN 0.446 nan 8.370 nan 0.000 0.470 457 E N 0.221 120.422 120.200 0.002 0.000 2.110 457 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 457 E C 2.301 178.898 176.600 -0.004 0.000 0.988 457 E CA 0.512 56.903 56.400 -0.015 0.000 0.804 457 E CB -0.015 29.658 29.700 -0.045 0.000 0.745 457 E HN 0.324 nan 8.360 nan 0.000 0.458 458 I N 1.035 121.615 120.570 0.018 0.000 2.202 458 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 458 I C 2.251 178.381 176.117 0.021 0.000 1.091 458 I CA 1.193 62.514 61.300 0.034 0.000 1.368 458 I CB -0.234 37.823 38.000 0.096 0.000 1.058 458 I HN 0.070 nan 8.210 nan 0.000 0.410 459 E N 0.607 120.826 120.200 0.031 0.000 2.072 459 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 459 E C 2.332 178.929 176.600 -0.005 0.000 0.985 459 E CA 1.306 57.716 56.400 0.017 0.000 0.801 459 E CB -0.119 29.596 29.700 0.026 0.000 0.750 459 E HN 0.454 nan 8.360 nan 0.000 0.452 460 M N 0.303 119.899 119.600 -0.006 0.000 2.117 460 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 460 M C 2.283 178.561 176.300 -0.037 0.000 1.065 460 M CA 1.184 56.474 55.300 -0.016 0.000 1.114 460 M CB 0.019 32.612 32.600 -0.011 0.000 1.361 460 M HN -0.057 nan 8.290 nan 0.000 0.408 461 S N -0.095 115.575 115.700 -0.050 0.000 2.470 461 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 461 S C 1.714 176.223 174.600 -0.152 0.000 1.006 461 S CA 0.536 58.675 58.200 -0.101 0.000 0.934 461 S CB -0.121 63.021 63.200 -0.097 0.000 0.778 461 S HN 0.426 nan 8.310 nan 0.000 0.517 462 M N 1.458 120.999 119.600 -0.099 0.000 2.175 462 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 462 M C 2.073 178.323 176.300 -0.085 0.000 1.063 462 M CA 1.325 56.567 55.300 -0.096 0.000 1.119 462 M CB -0.016 32.558 32.600 -0.042 0.000 1.377 462 M HN 0.112 nan 8.290 nan 0.000 0.415 463 R N 0.123 120.587 120.500 -0.060 0.000 2.073 463 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 463 R C 2.066 178.331 176.300 -0.058 0.000 1.134 463 R CA 1.519 57.592 56.100 -0.045 0.000 0.952 463 R CB -0.656 29.627 30.300 -0.029 0.000 0.850 463 R HN 0.431 nan 8.270 nan 0.000 0.433 464 L N 0.678 121.857 121.223 -0.074 0.000 2.275 464 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 464 L C 2.311 179.115 176.870 -0.109 0.000 1.119 464 L CA 0.591 55.386 54.840 -0.074 0.000 0.790 464 L CB -0.244 41.774 42.059 -0.067 0.000 0.919 464 L HN 0.236 nan 8.230 nan 0.000 0.443 465 L N -0.114 121.009 121.223 -0.167 0.000 2.313 465 L HA 0.007 4.347 4.340 -0.000 0.000 0.214 465 L C 1.340 178.147 176.870 -0.104 0.000 1.119 465 L CA 0.884 55.599 54.840 -0.208 0.000 0.809 465 L CB -0.235 41.644 42.059 -0.300 0.000 0.933 465 L HN 0.534 nan 8.230 nan 0.000 0.449 466 G N 0.400 109.156 108.800 -0.074 0.000 2.142 466 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.225 466 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.225 466 G C -0.021 174.861 174.900 -0.030 0.000 1.015 466 G CA 0.215 45.291 45.100 -0.040 0.000 0.716 466 G HN 0.327 nan 8.290 nan 0.000 0.508 467 V N -3.494 116.399 119.914 -0.036 0.000 3.074 467 V HA 0.963 5.083 4.120 -0.000 0.000 0.314 467 V C 0.753 176.839 176.094 -0.014 0.000 1.117 467 V CA 0.400 62.688 62.300 -0.020 0.000 1.014 467 V CB 1.766 33.579 31.823 -0.017 0.000 1.057 467 V HN 0.982 nan 8.190 nan 0.000 0.438 468 T N -2.219 112.334 114.554 -0.003 0.000 3.043 468 T HA 0.458 4.808 4.350 -0.000 0.000 0.272 468 T C 0.432 175.138 174.700 0.012 0.000 0.990 468 T CA 0.485 62.587 62.100 0.003 0.000 0.897 468 T CB -0.438 68.433 68.868 0.005 0.000 1.111 468 T HN 1.718 nan 8.240 nan 0.000 0.529 469 S N -0.094 115.615 115.700 0.014 0.000 2.565 469 S HA 0.568 5.038 4.470 -0.000 0.000 0.269 469 S C 0.428 175.044 174.600 0.026 0.000 1.153 469 S CA -0.942 57.273 58.200 0.024 0.000 0.835 469 S CB 0.781 63.998 63.200 0.028 0.000 1.122 469 S HN -0.117 nan 8.310 nan 0.000 0.462 470 I N 1.355 121.945 120.570 0.033 0.000 2.248 470 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 470 I C 2.836 178.974 176.117 0.035 0.000 1.107 470 I CA 2.097 63.420 61.300 0.038 0.000 1.373 470 I CB -2.072 35.953 38.000 0.042 0.000 1.055 470 I HN 0.910 nan 8.210 nan 0.000 0.418 471 A N 0.317 123.156 122.820 0.033 0.000 1.972 471 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 471 A C 2.145 179.744 177.584 0.026 0.000 1.169 471 A CA 1.276 53.330 52.037 0.029 0.000 0.635 471 A CB -0.563 18.454 19.000 0.029 0.000 0.810 471 A HN 0.502 nan 8.150 nan 0.000 0.446 472 E N -0.507 119.708 120.200 0.024 0.000 2.482 472 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 472 E C -0.377 176.236 176.600 0.023 0.000 1.047 472 E CA -0.223 56.188 56.400 0.020 0.000 0.869 472 E CB -0.112 29.596 29.700 0.014 0.000 0.836 472 E HN 0.547 nan 8.360 nan 0.000 0.520 473 L N 2.432 123.673 121.223 0.029 0.000 2.454 473 L HA 0.128 4.468 4.340 -0.000 0.000 0.284 473 L C 0.092 176.990 176.870 0.047 0.000 1.139 473 L CA 0.314 55.178 54.840 0.039 0.000 0.911 473 L CB 0.056 42.145 42.059 0.049 0.000 1.262 473 L HN -0.102 nan 8.230 nan 0.000 0.453 474 K N 4.184 124.614 120.400 0.049 0.000 2.346 474 K HA 0.454 4.774 4.320 -0.000 0.000 0.238 474 K C -1.723 174.915 176.600 0.063 0.000 1.039 474 K CA -1.562 54.754 56.287 0.049 0.000 0.861 474 K CB 1.504 34.026 32.500 0.037 0.000 1.278 474 K HN 0.016 nan 8.250 nan 0.000 0.460 475 P HA -0.140 nan 4.420 nan 0.000 0.226 475 P C 0.217 177.557 177.300 0.067 0.000 1.153 475 P CA 1.284 64.422 63.100 0.063 0.000 0.777 475 P CB 0.251 31.979 31.700 0.047 0.000 0.794 476 D N -0.320 120.113 120.400 0.056 0.000 2.350 476 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 476 D C 1.756 178.101 176.300 0.075 0.000 0.968 476 D CA 0.552 54.585 54.000 0.056 0.000 0.894 476 D CB -0.624 40.201 40.800 0.042 0.000 0.909 476 D HN 0.126 nan 8.370 nan 0.000 0.520 477 L N -0.480 120.798 121.223 0.092 0.000 2.492 477 L HA 0.127 4.467 4.340 -0.000 0.000 0.223 477 L C 0.491 177.486 176.870 0.208 0.000 1.132 477 L CA 0.139 55.053 54.840 0.124 0.000 0.850 477 L CB 0.017 42.138 42.059 0.104 0.000 0.966 477 L HN 0.021 nan 8.230 nan 0.000 0.454 478 L N -0.655 120.672 121.223 0.175 0.000 2.334 478 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 478 L C -0.525 176.416 176.870 0.118 0.000 1.020 478 L CA -0.727 54.218 54.840 0.174 0.000 0.812 478 L CB 1.474 43.609 42.059 0.128 0.000 1.264 478 L HN -0.174 nan 8.230 nan 0.000 0.439 479 D N 2.155 122.623 120.400 0.112 0.000 2.412 479 D HA 0.294 4.934 4.640 -0.000 0.000 0.224 479 D C 0.135 176.475 176.300 0.067 0.000 1.093 479 D CA -0.134 53.919 54.000 0.088 0.000 0.850 479 D CB 1.128 41.989 40.800 0.103 0.000 1.046 479 D HN 0.389 nan 8.370 nan 0.000 0.507 480 L N 2.780 124.030 121.223 0.045 0.000 2.667 480 L HA 0.052 4.392 4.340 -0.000 0.000 0.232 480 L C 2.124 179.005 176.870 0.019 0.000 1.138 480 L CA -0.014 54.845 54.840 0.030 0.000 0.921 480 L CB 0.000 42.073 42.059 0.024 0.000 1.180 480 L HN 0.362 nan 8.230 nan 0.000 0.487 481 S N -0.957 114.752 115.700 0.015 0.000 2.440 481 S HA -0.165 4.304 4.470 -0.000 0.000 0.238 481 S C 1.571 176.168 174.600 -0.005 0.000 1.010 481 S CA 1.544 59.745 58.200 0.001 0.000 0.972 481 S CB -0.647 62.547 63.200 -0.010 0.000 0.774 481 S HN 0.535 nan 8.310 nan 0.000 0.501 482 T N -1.940 112.615 114.554 0.002 0.000 3.252 482 T HA 0.421 4.771 4.350 -0.000 0.000 0.286 482 T C 0.956 175.665 174.700 0.015 0.000 1.013 482 T CA -0.292 61.808 62.100 0.000 0.000 0.914 482 T CB 0.159 69.018 68.868 -0.015 0.000 1.131 482 T HN 0.161 nan 8.240 nan 0.000 0.529 483 L N 1.314 122.544 121.223 0.011 0.000 2.127 483 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 483 L C 1.728 178.595 176.870 -0.004 0.000 1.089 483 L CA 1.670 56.511 54.840 0.001 0.000 0.757 483 L CB -0.377 41.677 42.059 -0.008 0.000 0.899 483 L HN 0.072 nan 8.230 nan 0.000 0.434 484 K N 0.044 120.444 120.400 -0.001 0.000 2.417 484 K HA 0.305 4.625 4.320 -0.000 0.000 0.196 484 K C 0.768 177.370 176.600 0.004 0.000 1.023 484 K CA 0.647 56.934 56.287 0.000 0.000 1.122 484 K CB -0.148 32.352 32.500 0.000 0.000 0.850 484 K HN 0.307 nan 8.250 nan 0.000 0.521 485 A N 2.450 125.274 122.820 0.006 0.000 3.077 485 A HA 0.069 4.388 4.320 -0.000 0.000 0.255 485 A C 0.209 177.801 177.584 0.013 0.000 1.728 485 A CA -0.243 51.798 52.037 0.008 0.000 1.383 485 A CB -0.574 18.430 19.000 0.006 0.000 1.097 485 A HN 0.099 nan 8.150 nan 0.000 0.634 486 R N 1.860 122.368 120.500 0.014 0.000 2.204 486 R HA 0.326 4.666 4.340 -0.000 0.000 0.341 486 R C -0.544 175.771 176.300 0.025 0.000 1.035 486 R CA 0.306 56.417 56.100 0.018 0.000 0.887 486 R CB 0.375 30.686 30.300 0.019 0.000 1.114 486 R HN 0.521 nan 8.270 nan 0.000 0.473 487 T N -0.515 114.054 114.554 0.025 0.000 2.949 487 T HA 0.560 4.909 4.350 -0.000 0.000 0.287 487 T C -0.361 174.359 174.700 0.033 0.000 1.034 487 T CA -0.751 61.364 62.100 0.025 0.000 1.018 487 T CB 2.099 70.977 68.868 0.017 0.000 1.135 487 T HN 0.181 nan 8.240 nan 0.000 0.532 488 V N 1.204 121.135 119.914 0.029 0.000 2.488 488 V HA 0.636 4.756 4.120 -0.000 0.000 0.293 488 V C 0.867 176.973 176.094 0.020 0.000 1.027 488 V CA -0.841 61.479 62.300 0.033 0.000 0.862 488 V CB 1.206 33.053 31.823 0.041 0.000 1.008 488 V HN 1.301 nan 8.190 nan 0.000 0.428 489 G N 3.207 112.018 108.800 0.018 0.000 2.544 489 G HA2 0.416 4.375 3.960 -0.000 0.000 0.242 489 G HA3 0.416 4.375 3.960 -0.000 0.000 0.242 489 G C -0.050 174.854 174.900 0.007 0.000 1.247 489 G CA -0.300 44.805 45.100 0.009 0.000 0.840 489 G HN 0.550 nan 8.290 nan 0.000 0.578 490 V N 3.396 123.308 119.914 -0.002 0.000 2.763 490 V HA 0.094 4.214 4.120 -0.000 0.000 0.306 490 V C -1.084 175.010 176.094 -0.001 0.000 1.059 490 V CA -0.911 61.386 62.300 -0.005 0.000 1.138 490 V CB 0.762 32.576 31.823 -0.016 0.000 0.940 490 V HN 0.716 nan 8.190 nan 0.000 0.489 491 P HA 0.048 nan 4.420 nan 0.000 0.267 491 P C -0.417 176.888 177.300 0.007 0.000 1.200 491 P CA -0.306 62.799 63.100 0.009 0.000 0.772 491 P CB 0.282 31.989 31.700 0.011 0.000 0.855 492 N N 1.838 120.548 118.700 0.016 0.000 2.458 492 N HA -0.037 4.703 4.740 -0.000 0.000 0.258 492 N C 0.190 175.717 175.510 0.029 0.000 1.219 492 N CA 0.417 53.480 53.050 0.022 0.000 0.902 492 N CB 0.016 38.523 38.487 0.033 0.000 1.076 492 N HN 0.449 nan 8.380 nan 0.000 0.455 493 D N 2.550 122.970 120.400 0.033 0.000 2.435 493 D HA 0.006 4.646 4.640 -0.000 0.000 0.230 493 D C 1.421 177.781 176.300 0.099 0.000 1.215 493 D CA -0.364 53.668 54.000 0.054 0.000 0.947 493 D CB 0.348 41.166 40.800 0.030 0.000 1.048 493 D HN 0.333 nan 8.370 nan 0.000 0.512 494 V N 3.857 123.816 119.914 0.074 0.000 2.295 494 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 494 V C 2.120 178.265 176.094 0.085 0.000 1.049 494 V CA 1.182 63.526 62.300 0.074 0.000 1.024 494 V CB -0.611 31.242 31.823 0.051 0.000 0.648 494 V HN 0.512 nan 8.190 nan 0.000 0.447 495 L N -1.187 120.087 121.223 0.086 0.000 2.017 495 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 495 L C 2.686 179.615 176.870 0.098 0.000 1.073 495 L CA 2.615 57.502 54.840 0.078 0.000 0.745 495 L CB -1.004 41.098 42.059 0.071 0.000 0.894 495 L HN 0.484 nan 8.230 nan 0.000 0.432 496 Y N 1.338 121.655 120.300 0.030 0.000 2.128 496 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 496 Y C 2.322 178.261 175.900 0.065 0.000 1.154 496 Y CA 2.234 60.356 58.100 0.036 0.000 1.149 496 Y CB -0.357 38.108 38.460 0.009 0.000 0.976 496 Y HN 0.241 nan 8.280 nan 0.000 0.505 497 N N -0.717 118.102 118.700 0.198 0.000 2.270 497 N HA -0.160 4.579 4.740 -0.000 0.000 0.181 497 N C 1.689 177.259 175.510 0.101 0.000 1.016 497 N CA 0.796 53.935 53.050 0.148 0.000 0.870 497 N CB -0.151 38.426 38.487 0.150 0.000 0.979 497 N HN 0.334 nan 8.380 nan 0.000 0.431 498 E N 1.372 121.612 120.200 0.067 0.000 2.051 498 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 498 E C 1.835 178.443 176.600 0.014 0.000 0.991 498 E CA 0.845 57.270 56.400 0.042 0.000 0.799 498 E CB -0.453 29.267 29.700 0.033 0.000 0.748 498 E HN 0.040 nan 8.360 nan 0.000 0.449 499 V N -0.138 119.769 119.914 -0.012 0.000 2.515 499 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 499 V C 0.670 176.724 176.094 -0.067 0.000 1.058 499 V CA 1.231 63.503 62.300 -0.047 0.000 1.064 499 V CB -0.504 31.282 31.823 -0.061 0.000 0.675 499 V HN 0.449 nan 8.190 nan 0.000 0.461 500 Y N 1.948 122.126 120.300 -0.205 0.000 2.597 500 Y HA 0.143 4.693 4.550 -0.000 0.000 0.336 500 Y C 0.406 176.246 175.900 -0.100 0.000 1.216 500 Y CA 0.339 58.319 58.100 -0.199 0.000 1.463 500 Y CB 0.350 38.662 38.460 -0.246 0.000 1.303 500 Y HN 0.319 nan 8.280 nan 0.000 0.576 501 E N 4.337 123.977 120.200 -0.933 0.000 2.182 501 E HA 0.318 4.668 4.350 -0.000 0.000 0.258 501 E C -0.174 175.816 176.600 -1.017 0.000 0.879 501 E CA -0.633 55.351 56.400 -0.693 0.000 0.754 501 E CB 1.189 30.662 29.700 -0.378 0.000 1.162 501 E HN 0.911 nan 8.360 nan 0.000 0.419 502 G N 3.585 112.013 108.800 -0.621 0.000 2.634 502 G HA2 0.282 4.242 3.960 -0.000 0.000 0.255 502 G HA3 0.282 4.242 3.960 -0.000 0.000 0.255 502 G C -2.042 172.781 174.900 -0.127 0.000 1.205 502 G CA -0.823 44.135 45.100 -0.237 0.000 0.884 502 G HN 0.302 nan 8.290 nan 0.000 0.549 503 P HA 0.252 nan 4.420 nan 0.000 0.268 503 P C 0.165 177.453 177.300 -0.020 0.000 1.208 503 P CA -0.000 63.091 63.100 -0.014 0.000 0.777 503 P CB 0.736 32.450 31.700 0.024 0.000 0.875 504 T N -0.992 113.546 114.554 -0.026 0.000 2.924 504 T HA 0.643 4.993 4.350 -0.000 0.000 0.291 504 T C -0.176 174.511 174.700 -0.023 0.000 1.045 504 T CA -0.968 61.118 62.100 -0.024 0.000 1.015 504 T CB 0.647 69.497 68.868 -0.031 0.000 1.103 504 T HN 0.088 nan 8.240 nan 0.000 0.496 505 L N 1.472 122.682 121.223 -0.022 0.000 2.439 505 L HA 0.440 4.780 4.340 -0.000 0.000 0.261 505 L C 1.431 178.270 176.870 -0.051 0.000 1.153 505 L CA -0.772 54.048 54.840 -0.034 0.000 0.808 505 L CB 1.094 43.135 42.059 -0.029 0.000 1.126 505 L HN 0.855 nan 8.230 nan 0.000 0.460 506 T N 1.113 115.621 114.554 -0.075 0.000 2.791 506 T HA 0.094 4.444 4.350 -0.000 0.000 0.323 506 T C -0.207 174.415 174.700 -0.130 0.000 1.082 506 T CA -0.154 61.887 62.100 -0.098 0.000 1.084 506 T CB 0.242 69.035 68.868 -0.125 0.000 0.992 506 T HN 0.614 nan 8.240 nan 0.000 0.547 507 E N 0.925 121.051 120.200 -0.123 0.000 2.299 507 E HA 0.412 4.762 4.350 -0.000 0.000 0.265 507 E C -0.820 175.689 176.600 -0.151 0.000 0.911 507 E CA -0.793 55.545 56.400 -0.103 0.000 0.789 507 E CB 1.134 30.832 29.700 -0.003 0.000 1.246 507 E HN 0.482 nan 8.360 nan 0.000 0.427 508 F N 1.405 121.352 119.950 -0.005 0.000 2.490 508 F HA 0.030 4.557 4.527 0.000 0.000 0.336 508 F C 1.476 177.273 175.800 -0.005 0.000 1.178 508 F CA 0.007 58.004 58.000 -0.005 0.000 1.301 508 F CB 0.457 39.454 39.000 -0.005 0.000 1.175 508 F HN 0.230 nan 8.300 nan 0.000 0.593 509 E N 0.979 121.294 120.200 0.191 0.000 2.422 509 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 509 E C -0.707 175.952 176.600 0.097 0.000 1.108 509 E CA -0.025 56.436 56.400 0.103 0.000 0.943 509 E CB 0.245 29.993 29.700 0.081 0.000 0.961 509 E HN 0.351 nan 8.360 nan 0.000 0.443 510 D N 1.001 121.435 120.400 0.058 0.000 2.401 510 D HA 0.153 4.793 4.640 -0.000 0.000 0.254 510 D C 0.308 176.627 176.300 0.033 0.000 1.192 510 D CA 0.110 54.135 54.000 0.042 0.000 0.885 510 D CB 0.683 41.499 40.800 0.027 0.000 1.147 510 D HN 0.412 nan 8.370 nan 0.000 0.478 511 A N 0.000 122.835 122.820 0.025 0.000 2.254 511 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 511 A CA 0.000 52.043 52.037 0.010 0.000 0.836 511 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486